3-Buten-2-one,4-(3-chlorophenyl)-
- 中文别名：3-氯苯亚甲基丙酮
- 中文释义：3-氯苯亚甲基丙酮;3-氯亚苄基丙酮
- 英文别名：3-CHLOROBENZYLIDENEACETONE;
3-chlorobenzalacetone
- CAS No.：20766-36-3
- 分子式：C10H9ClO
- 分子量：180.64
- 精确分子量：180.03400
- PSA：17.07000
- MDL：MFCD00052851
- InChI：InChI=1/C10H9ClO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-7H,1H3/b6-5+
- 分子结构式：
物化性质
- 密度：
- 1.157g/cm3
- 沸点：
- 302.9ºC at 760mmHg
- 闪点：
- 149.1ºC
- 折射率：
- 1.577
- 蒸汽压：
- 0.000965mmHg at 25°C
- 存储条件/存储方法：
保持贮藏器密封
放入紧密的贮藏器内，储存在阴凉，干燥的地方
- 稳定性相关：
如果遵照规格使用和储存则不会分解
避免接触氧化物- 其它信息：
1.性状：低熔点固体
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）：未确定
5.沸点（ºC,常压）：123-125
6.沸点（ºC,5.2kPa）：未确定
7.折射率：未确定
8.闪点（ºC）：123-125
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：未确定
3-氯苯亚甲基丙酮 安全信息
- 海关代码：
- 2914700090
- 危险标志：
- Xi
安全信息
- 密度：
- 1.157g/cm3
- 沸点：
- 302.9ºC at 760mmHg
- 闪点：
- 149.1ºC
- 折射率：
- 1.577
- 蒸汽压：
- 0.000965mmHg at 25°C
- 存储条件/存储方法：
保持贮藏器密封
放入紧密的贮藏器内，储存在阴凉，干燥的地方
- 稳定性相关：
如果遵照规格使用和储存则不会分解
避免接触氧化物- 其它信息：
1.性状：低熔点固体
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）：未确定
5.沸点（ºC,常压）：123-125
6.沸点（ºC,5.2kPa）：未确定
7.折射率：未确定
8.闪点（ºC）：123-125
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：未确定
3-氯苯亚甲基丙酮 安全信息
- 海关代码：
- 2914700090
- 危险标志：
- Xi
毒理性
- 生态数据：
对水稍微危害的，若无政府许可，勿将材料排入周围环境。
MSDS
| Name: | 4-(3-Chlorophenyl)but-3-en-2-one 97% Material Safety Data Sheet |
| Synonym: | |
| CAS: | 20766-36-3 |
Section 1 - Chemical Product MSDS Name:4-(3-Chlorophenyl)but-3-en-2-one 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
| CAS# | Chemical Name | content | EINECS# |
| 20766-36-3 | 4-(3-Chlorophenyl)but-3-en-2-one | 97% | unlisted |
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.
Section 4 - FIRST AID MEASURES
Eyes: 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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. 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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.
Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store under an inert atmosphere.
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# 20766-36-3: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
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: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 133 - 135 deg C @2mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H9ClO
Molecular Weight: 181
Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.
Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 20766-36-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(3-Chlorophenyl)but-3-en-2-one - Not listed by ACGIH, IARC, or NTP.
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
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 20766-36-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20766-36-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20766-36-3 is not listed on the TSCA inventory.
It is for research and development use only.
SECTION 16 - ADDITIONAL INFORMATION
N/A
海关数据
中国海关编码：2914700090
- 概述：
- 2914700090 其他酮及醌的卤化、磺化衍生物（包括硝化和亚硝化衍生物）. 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, 丙酮报明包装
- 摘要/Summary：
- HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% 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：51.69
2、 摩尔体积(m3/mol)：155.9
3、 等张比容(90.2K)：390.9
4、 表面张力(dyne/cm)：39.4
5、 极化率(10-24cm3)：20.49
计算化学数据
1、疏水参数计算参考值（XlogP）:2.4
2、氢键供体数量：0
3、氢键受体数量：1
4、可旋转化学键数量:2
5、互变异构体数量：2
6、拓扑分子极性表面积（TPSA）:17.1
7、重原子数量：12
8、表面电荷：0
9、复杂度：186
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：1
14、不确定化学键立构中心数量：0
15、共价键单元数量：1
