4-己基苯甲酰氯

4-己基苯甲酰氯 基本信息
CAS号 50606-95-6 分子式 C13H17ClO
分子量 224.72600 精确质量  224.09700
PSA  17.07000 LogP  4.18840

基本信息 展开↓

CAS号:
50606-95-6
3D弹球模型:
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分子式:
C13H17ClO
分子量:
224.72600
中文名称:
4-己基苯甲酰氯
英文名称:
4-N-HEXYLBENZOYL CHLORIDE
中文别名:
4-己基苯甲酰氯;
4-正己苯甲酰氯
英文别名:
4-N-HEXYLBENZOYL CHLORIDE;
4-hexylbenzoyl chloride;
4-n-Hexylbenzoyl Chloride
精确分子量/精确质量:
224.09700
极性分子表面积/PSA:
17.07000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00000701
EINECS:
256-647-6
PubChem:
24853311
BRN:
2208938
InChI:
The Key: XRAHLPNMIIAEPP-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明黄色至淡棕色液体
密度:
1.029 g/mL at 25 °C(lit.)
沸点:
176-177°C 22mm
闪点:
>230 °F
折射率:
n20/D 1.5256(lit.)
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

 

稳定性相关:

 如果遵照规格使用和储存则不会分解,未有已知危险反应

其它信息:

1.       性状:液体

2.       密度(g/mL,25ºC):1.029

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):未确定

6.       沸点(ºC2mm hg):126-128

7.       折射率:n20/D 1.5256(lit.)

8.       闪点(°F):>230 °F

9.       比旋光度(ºC):未确定

10.    自燃点或引燃温度(ºC): 未确定

11.    蒸气压(kPa,20ºC):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:与水反应

安全信息展开↓

包装等级:
II
风险类别:
8
海关代码:
2916399090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
34
安全说明:
S26-S36/37/39-S45
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
C

合成路线查看所有的合成路线

  • 79-37-8

    草酰氯

  • +

  • 1077-16-3

    己基苯

  • 50606-95-6

    4-己基苯甲酰氯

  • 21643-38-9

    4-己基苯甲酸

  • 50606-95-6

    4-己基苯甲酰氯

毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 4-Hexylbenzoyl chloride 99% Material Safety Data Sheet
Synonym: Benzoyl chloride, 4-hexyl
CAS: 50606-95-6
Section 1 - Chemical Product   MSDS Name:4-Hexylbenzoyl chloride 99% Material Safety Data Sheet
Synonym:Benzoyl chloride, 4-hexyl

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
50606-95-6 Benzoyl chloride, 4-hexyl- 99 256-647-6
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.Corrosive.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. May cause systemic effects.
Inhalation:
May cause severe irritation of the respiratory tract with sore throat, coughing, shortness of breath and delayed lung edema. Causes chemical burns to the respiratory tract. Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Effects may be delayed.

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 immediately. Do NOT allow victim to rub eyes or keep eyes closed.
Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do not use mouth-to-mouth resuscitation if victim ingested or inhaled the substance; induce artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device.
Notes to Physician:

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. Water hydrolyzes material liberating acidic gas which in contact with metal surfaces can generate flammable and/or explosive hydrogen gas.
Extinguishing Media:
DO NOT USE WATER! Do NOT get water inside containers. In case of fire, use carbon dioxide, dry chemical powder or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. 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. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Do not allow contact with water. Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store protected from moisture.
Store in a cool, dry 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# 50606-95-6: 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: Liquid
Color: clear yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Hydrolysis.
Specific Gravity/Density: 1.0290g/cm3
Molecular Formula: C13H17ClO
Molecular Weight: 224.73

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. May decompose on exposure to moist air or water.
Conditions to Avoid:
Incompatible materials, moisture, contact with water.
Incompatibilities with Other Materials:
Moisture, water, alcohols, oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, phosgene, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 50606-95-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzoyl chloride, 4-hexyl- - 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
Shipping Name: CORROSIVE LIQUID, N.O.S.*
Hazard Class: 8
UN Number: 1760
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
WGK (Water Danger/Protection)
CAS# 50606-95-6: No information available.
Canada
CAS# 50606-95-6 is listed on Canada's NDSL List.
CAS# 50606-95-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 50606-95-6 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2916399090

概述:
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

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:0

3.氢键受体数量:1

4.可旋转化学键数量:6

5.互变异构体数量:3

6.拓扑分子极性表面积17.1

7.重原子数量:15

8.表面电荷:0

9.复杂度:183

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

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