4-tert-Butylphenol

物化性质

外观与性状：

白色结晶粉末有一种消毒剂的气味

密度：

0.908 g/mL at 25 °C(lit.)

熔点：

96-101 °C(lit.)

沸点：

236-238 °C(lit.)

闪点：

113 °C

水溶解性：

8.7 g/L (20 ºC)

折射率：

1.4787

存储条件/存储方法：

库房通风低温干燥,与氧化剂分开存放

稳定性相关：

1.酚样的木香和甜香香气是一强的敏化剂和去色剂。遇明火能燃烧，分解放出有毒气体。

2.对眼和皮肤、黏膜有中等刺激性。在热熔状态时能灼烧皮肤。此时可先用乙醇擦拭，然后用大量温水冲洗。生产装置应密闭，操作人员应穿戴防护用具。

3.稳定性^[17] 稳定

4.禁配物^[18] 碱类、酰基氯、酸酐、氧化剂、铜

5.避免接触的条件^[19] 受热

6.聚合危害^[20] 不聚合

其它信息：

1.性状：白色针状结晶，有轻微的苯酚臭味。^[1]

2.熔点（℃）：98~99^[2]

3.沸点（℃）：236~238^[3]

4.相对密度（水=1）：0.91（114℃）^[4]

5.相对蒸气密度（空气=1）：5.1^[5]

6.饱和蒸气压（kPa）：1.33（114℃）^[6]

7.临界压力（MPa）：3.34^[7]

8.辛醇/水分配系数：3.31^[8]

9.闪点（℃）：112.8^[9]

10.爆炸上限（%）：5.8^[10]

11.爆炸下限（%）：0.8^[11]

12.溶解性：微溶于水，溶于乙醇、乙醚、丙酮、甲醇、苯。^[12]

13.折射率（114ºC）： ：1.4787

安全信息

外观与性状：

白色结晶粉末有一种消毒剂的气味

密度：

0.908 g/mL at 25 °C(lit.)

熔点：

96-101 °C(lit.)

沸点：

236-238 °C(lit.)

闪点：

113 °C

水溶解性：

8.7 g/L (20 ºC)

折射率：

1.4787

存储条件/存储方法：

库房通风低温干燥,与氧化剂分开存放

稳定性相关：

1.酚样的木香和甜香香气是一强的敏化剂和去色剂。遇明火能燃烧，分解放出有毒气体。

2.对眼和皮肤、黏膜有中等刺激性。在热熔状态时能灼烧皮肤。此时可先用乙醇擦拭，然后用大量温水冲洗。生产装置应密闭，操作人员应穿戴防护用具。

3.稳定性^[17] 稳定

4.禁配物^[18] 碱类、酰基氯、酸酐、氧化剂、铜

5.避免接触的条件^[19] 受热

6.聚合危害^[20] 不聚合

其它信息：

1.性状：白色针状结晶，有轻微的苯酚臭味。^[1]

2.熔点（℃）：98~99^[2]

3.沸点（℃）：236~238^[3]

4.相对密度（水=1）：0.91（114℃）^[4]

5.相对蒸气密度（空气=1）：5.1^[5]

6.饱和蒸气压（kPa）：1.33（114℃）^[6]

7.临界压力（MPa）：3.34^[7]

8.辛醇/水分配系数：3.31^[8]

9.闪点（℃）：112.8^[9]

10.爆炸上限（%）：5.8^[10]

11.爆炸下限（%）：0.8^[11]

12.溶解性：微溶于水，溶于乙醇、乙醚、丙酮、甲醇、苯。^[12]

13.折射率（114ºC）： ：1.4787

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

SJ8925000

CHEMICAL NAME :

Phenol, p-(tert-butyl)-

CAS REGISTRY NUMBER :

98-54-4

LAST UPDATED :

199710

DATA ITEMS CITED :

22

MOLECULAR FORMULA :

C10-H14-O

MOLECULAR WEIGHT :

150.24

WISWESSER LINE NOTATION :

QR DX1&1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 11,43,1988

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,224,1986

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 11,43,1988

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,224,1986 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3250 uL/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 30,470,1969

TYPE OF TEST :

LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

5600 mg/m3/4H

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - respiratory depression Skin and Appendages - primary irritation (after topical exposure) Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :

DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 11,43,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

78 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 18,868,1975

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

2520 uL/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 30,470,1969

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

1500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 45(10),16,1980

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

1580 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 45(10),16,1980 ** TUMORIGENIC DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - hamster

DOSE/DURATION :

252 gm/kg/20W-C

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Gastrointestinal - tumors

REFERENCE :

CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1980- Volume(issue)/page/year: 7,1285,1986 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 10 ppm (60 mg/m3);STEL 20 ppm (120 mg/m3) JAN 1993 OEL-AUSTRIA:TWA 0.08 ppm (0.5 mg/m3);Skin JAN 1993 OEL-DENMARK:TWA 0.08 ppm (0.5 mg/m3);Skin JAN 1993 OEL-GERMANY:TWA 0.08 ppm (0.5 mg/m3);Skin JAN 1993 OEL-SWITZERLAND:TWA 0.08 ppm (0.5 mg/m3);STEL 0.4 ppm;Skin JAN 1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 81915 No. of Facilities: 3505 (estimated) No. of Industries: 42 No. of Occupations: 40 No. of Employees: 29500 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 81915 No. of Facilities: 4673 (estimated) No. of Industries: 55 No. of Occupations: 64 No. of Employees: 97601 (estimated) No. of Female Employees: 19779 (estimated)

毒理学数据：

1、皮肤/眼睛刺激性：

标准德来塞实验：兔子皮肤接触，500mg/4HREACTION SEVERITY，轻微反应；

标准德来塞实验：兔子皮肤接触，500mg/24HREACTION SEVERITY，轻微反应；

标准德来塞实验：兔子眼睛接触，10mgREACTION SEVERITY，强烈反应；

标准德来塞实验：兔子眼睛接触，50μg/24HREACTION SEVERITY，强烈反应；

2、急性毒性：

大鼠经口LD50：3250μL/kg；

大鼠吸入LCL0：5600mg/m3/4H；

小鼠腹膜腔LD50：78mg/kg；

兔子皮肤接触LD50：2520μL/kg；

哺乳动物经口LD50：1500mg/kg；

哺乳动物皮肤接触LD50：1580mg/kg；

3、慢性毒性/致癌性：仓鼠经口TDLo：252mg/kg/20W-C

4.急性毒性^[13]

LD50：3250mg/kg（大鼠经口）；2520mg/kg（兔经皮）

5.刺激性^[14]

家兔经皮：500mg（4h），轻度刺激。

家兔经眼：10mg，重度刺激。

生态数据：

1.生态毒性^[15]

LC50：5.1mg/L（96h）（黑头呆鱼）

EC50：4.2mg/L（24h）（水蚤）；0.21mg/L（5min）（发光菌，Microtox毒性测试）

2.生物降解性 暂无资料

3.非生物降解性 暂无资料

4.生物富集性^[16] BCF：34（小球藻）

MSDS

Name:	4-tert.-Butylphenol 97% Material Safety Data Sheet
Synonym:	Phenol, p-(tert-butyl)-; p-terc.Butylfenol; Butylphen; p-tert-Butylphenol; 4-t-Butylphenol; 4-(1,1-Dimethylethyl)phenol; 1-Hydroxy-4-tert-butylbenzene; Phenol, 4-(1,1-dimethylethyl)-; PTB
CAS:	98-54-4

Section 1 - Chemical Product   MSDS Name:4-tert.-Butylphenol 97% Material Safety Data Sheet
Synonym:Phenol, p-(tert-butyl)-; p-terc.Butylfenol; Butylphen; p-tert-Butylphenol; 4-t-Butylphenol; 4-(1,1-Dimethylethyl)phenol; 1-Hydroxy-4-tert-butylbenzene; Phenol, 4-(1,1-dimethylethyl)-; PTB
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
98-54-4	4-tert-Butylphenol	97	202-679-0

Hazard Symbols: XN
Risk Phrases: 36/37/38 42/43
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin. May cause sensitization by inhalation and skin contact.Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Causes severe eye irritation.
Skin:
Causes skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. In rare instances, exposure may cause sensitization, resulting in inflammation of the mucous membranes and in eczematous eruptions.
Chronic:
Repeated or prolonged exposure may cause allergic reactions in sensitive inpiduals.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Treat symptomatically and supportively.
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Use water spray, dry chemical, carbon dioxide, or appropriate foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Do not get water inside containers.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 98-54-4: Germany: 0.08 ppm TWA; 0.5 mg/m3 TWA Germany: Skin absorber Netherlands: 0.1 ppm MAC; 0.5 mg/m3 MAC Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white to almost white
Odor: None reported.
pH: Not available.
Vapor Pressure: 13 hPa @ 115 C
Viscosity: Not available.
Boiling Point: 236 - 238 deg C @ 760.00mm Hg
Freezing/Melting Point: 96 - 100 deg C
Autoignition Temperature: 510 deg C ( 950.00 deg F)
Flash Point: 113 deg C ( 235.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in alcohol and ether
Specific Gravity/Density: .9080g/cm3
Molecular Formula: C10H14O
Molecular Weight: 150.22
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, moisture, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 98-54-4: SJ8925000 LD50/LC50:
CAS# 98-54-4: Draize test, rabbit, eye: 10 mg Severe; Draize test, rabbit, eye: 50 ug/24H Severe; Draize test, rabbit, skin: 500 mg/4H Mild; Draize test, rabbit, skin: 500 mg/24H Mild; Oral, mouse: LD50 = 1030 mg/kg; Oral, rat: LD50 = 3250 uL/kg; Skin, rabbit: LD50 = 2520 uL/kg.
Carcinogenicity:
4-tert-Butylphenol - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Fish: Fathead Minnow: LC50 = 5.1 mg/L; 96 Hr; UnspecifiedWater flea Daphnia: EC50 = 4.2 mg/L; 24 Hr; UnspecifiedBacteria: Phytobacterium phosphoreum: EC50 = 0.21 mg/L; 5 min; Microtox test
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: ALKYLPHENOLS, SOLID, N.O.S.
Hazard Class: 8
UN Number: 2430
Packing Group: III
IMO
Shipping Name: ALKYLPHENOLS, SOLID, N.O.S.
Hazard Class: 8
UN Number: 2430
Packing Group: III
RID/ADR
Shipping Name: ALKYLPHENOLS, SOLID, N.O.S.
Hazard Class: 8
UN Number: 2430
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
R 42/43 May cause sensitization by inhalation and
skin contact.
Safety Phrases:
S 22 Do not breathe dust.
S 24 Avoid contact with skin.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 98-54-4: 2
Canada
CAS# 98-54-4 is listed on Canada's DSL List.
CAS# 98-54-4 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 98-54-4 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据

中国海关编码：2907199090

概述：

2907199090 其他一元酚. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%

申报要素：

品名, 成分含量, 用途

摘要/Summary：

2907199090 other monophenols VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

分子结构与计算化学数据

分子结构数据

1、摩尔折射率：46.52

2、摩尔体积（cm³/mol）：154.5

3、等张比容（90.2K）：370.3

4、表面张力（dyne/cm）：32.9

5、介电常数：

6、偶极距（10^-24cm³）：

7、极化率：18.44

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:1

5.互变异构体数量:2

6.拓扑分子极性表面积20.2

7.重原子数量:11

8.表面电荷:0

9.复杂度:115

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1