1,1,1-Trichloro-2-methyl-2-propanol

物化性质

密度：

1.404g/cm3

熔点：

~78 °C

沸点：

173 °C

闪点：

>110°C

折射率：

1.491

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：

常温常压下性质稳定。

其它信息：

1. 性状：无色结晶体。以含半分子结晶水型和无水型两种结晶存在。

2. 密度（g/mL,25/4℃）： 未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：含半分子结晶水型者熔点78℃，无水型者熔点97

5. 沸点（ºC,常压）：167

6. 沸点（ºC, 32.7kPa）：135

7. 折射率：未确定

8. 闪点（ºC）：未确定

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：含半分子结晶水型者微溶于水（1：250），易溶于乙醇（1：1）、甘油（1：10）、乙醚、氯仿及挥发油。无水型者易溶于热水，1g能溶于1ml乙醇或10ml甘油中，溶于乙醚、石油醚、丙酮、氯仿、冰醋酸、油类。

安全信息

密度：

1.404g/cm3

熔点：

~78 °C

沸点：

173 °C

闪点：

>110°C

折射率：

1.491

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：

常温常压下性质稳定。

其它信息：

1. 性状：无色结晶体。以含半分子结晶水型和无水型两种结晶存在。

2. 密度（g/mL,25/4℃）： 未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：含半分子结晶水型者熔点78℃，无水型者熔点97

5. 沸点（ºC,常压）：167

6. 沸点（ºC, 32.7kPa）：135

7. 折射率：未确定

8. 闪点（ºC）：未确定

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：含半分子结晶水型者微溶于水（1：250），易溶于乙醇（1：1）、甘油（1：10）、乙醚、氯仿及挥发油。无水型者易溶于热水，1g能溶于1ml乙醇或10ml甘油中，溶于乙醚、石油醚、丙酮、氯仿、冰醋酸、油类。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

UC0175000

CHEMICAL NAME :

2-Propanol, 1,1,1-trichloro-2-methyl-

CAS REGISTRY NUMBER :

57-15-8

BEILSTEIN REFERENCE NO. :

0878167

LAST UPDATED :

199701

DATA ITEMS CITED :

8

MOLECULAR FORMULA :

C4-H7-Cl3-O

MOLECULAR WEIGHT :

177.46

WISWESSER LINE NOTATION :

QX1&1&XGGG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

238 mg/kg

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - other changes

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

213 mg/kg

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - dyspnea Nutritional and Gross Metabolic - body temperature decrease

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Parenteral

SPECIES OBSERVED :

Amphibian - frog

DOSE/DURATION :

800 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Vascular - regional or general arteriolar or venous dilation Lungs, Thorax, or Respiration - other changes

MUTATION DATA

TYPE OF TEST :

Mutation in microorganisms

TEST SYSTEM :

Bacteria - Salmonella typhimurium

DOSE/DURATION :

20 umol/plate

REFERENCE :

MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 90,91,1981 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - T1007 No. of Facilities: 798 (estimated) No. of Industries: 3 No. of Occupations: 13 No. of Employees: 25038 (estimated) No. of Female Employees: 21000 (estimated)

毒理学数据：

1、皮肤或眼睛刺激性：兔子，皮肤接触，标准 Draize test试验，850ug，轻度反应；

MSDS

Name:	1 1 1-Trichloro-2-methyl-2-propanol hemihydrate Material Safety Data Sheet
Synonym:	beta,beta,beta-Trichloro-tert-butyl alcohol hemihydrate; Trichloro-tert-butanol hemihydrate; Acetone chloroform hemihydrate; Chlorobutanol; Chloretone (Parke, Davis); Coliquifilm (Allergan); Methaform; Sedaform
CAS:	57-15-8

Section 1 - Chemical Product   MSDS Name:1 1 1-Trichloro-2-methyl-2-propanol hemihydrate Material Safety Data Sheet
Synonym:beta,beta,beta-Trichloro-tert-butyl alcohol hemihydrate; Trichloro-tert-butanol hemihydrate; Acetone chloroform hemihydrate; Chlorobutanol; Chloretone (Parke, Davis); Coliquifilm (Allergan); Methaform; Sedaform
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
57-15-8	1,1,1-Trichloro-2-methyl-2-propanol he	98	unlisted

Hazard Symbols: XN
Risk Phrases: 22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
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.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
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# 57-15-8: CAS# 6001-64-5: 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 minimize contact with skin.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: white
Odor: camphor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 167 deg C @ 760 mm Hg
Freezing/Melting Point: 75-79 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: >167 deg C
Solubility in water: 2.5 g/l @ 20C
Specific Gravity/Density:
Molecular Formula: C4H7Cl3O.0.5H2O
Molecular Weight: 186.47
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. Substance sublimes readily.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong alkalies.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 57-15-8: UC0175000 CAS# 6001-64-5 unlisted.
LD50/LC50:
CAS# 57-15-8: Draize test, rabbit, eye: 9180 ug/30S Mild; Draize test, rabbit, skin: 850 ug Mild; Oral, mouse: LD50 = 150 mg/kg; Oral, rat: LD50 = 510 mg/kg.
CAS# 6001-64-5.
Oral, rabbit, LDLo: 213 mg/kg.
Carcinogenicity:
2-Propanol, 1,1,1-trichloro-2-methyl- - Not listed by ACGIH, IARC, or NTP.
1,1,1-Trichloro-2-methyl-2-propanol hemihydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 57-15-8: 2
CAS# 6001-64-5: No information available.
Canada
CAS# 57-15-8 is listed on Canada's DSL List.
CAS# 57-15-8 is not listed on Canada's Ingredient Disclosure List.
CAS# 6001-64-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57-15-8 is listed on the TSCA inventory.
CAS# 6001-64-5 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

五、分子性质数据：

1、 摩尔折射率：26.96

2、 摩尔体积（cm³/mol）：103.4

3、 等张比容（90.2K）：246.4

4、 表面张力（dyne/cm）：32.2

5、 极化率（10^-24cm³）：10.68

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:0

5.互变异构体数量:无

6.拓扑分子极性表面积20.2

7.重原子数量:8

8.表面电荷:0

9.复杂度:83.8

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