对辛基苯甲酰氯

对辛基苯甲酰氯 基本信息
CAS号 50606-97-8 分子式 C15H21ClO
分子量 252.78000 精确质量  252.12800
PSA  17.07000 LogP  4.96860

基本信息 展开↓

CAS号:
50606-97-8
3D弹球模型:
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分子式:
C15H21ClO
分子量:
252.78000
中文名称:
对辛基苯甲酰氯
英文名称:
4-OCTYLBENZOYL CHLORIDE
中文别名:
对辛基苯甲酰氯;
4-Octyl-benzoylchlorid
英文别名:
4-OCTYLBENZOYL CHLORIDE;
4-Octylbenzoyl chloride;
p-n-Octylbenzoic acid chloride;
p-n-octylbenzoyl chloride;
Benzoyl chloride,4-octyl;
EINECS 256-649-7;
4-n-octylbenzoyl chloride;
4-octylbenzoic acid chloride;
4-Octyl-benzoylchlorid;
4-octyl-benzoyl chloride
精确分子量/精确质量:
252.12800
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。
EINECS:
256-649-7
InChI:
The Key: NEKGDYGTJYCIRI-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明淡黄色透明液体
密度:
1.02 g/cm3
熔点:
0ºC
沸点:
337.5ºC at 760 mmHg ;193ºC (10 mmHg)
闪点:
158.6ºC
折射率:
1.5175-1.5195
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):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):未确定

6.       沸点(ºC10mm hg):193

7.       折射率:1.5175-1.5195

8.       闪点(°C):> 121

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:未确定

安全信息展开↓

海关代码:
2916399090
危险类别码:
R34
安全说明:
45-36/37/39-26
危险标志:
C: Corrosive;

合成路线查看所有的合成路线

  • 3575-31-3

    对正辛基苯甲酸

  • ~99%

  • 50606-97-8

    对辛基苯甲酰氯

  • 629-05-0

    1-辛炔

  • 50606-97-8

    对辛基苯甲酰氯

  • 619-58-9

    4-碘苯甲酸

  • 50606-97-8

    对辛基苯甲酰氯

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-Octylbenzoyl chloride 99% (titr.) Material Safety Data Sheet
Synonym:
CAS: 50606-97-8
Section 1 - Chemical Product   MSDS Name:4-Octylbenzoyl chloride 99% (titr.) Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
50606-97-8 Benzoyl chloride, 4-octyl- 256-649-7
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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.
Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid. 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 not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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 or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. 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. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 50606-97-8: Personal Protective Equipment Eyes: Wear chemical splash goggles. 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. 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: Clear liquid
Color: clear light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 193 deg C @ 10.00mm Hg
Freezing/Melting Point: 0 deg C
Autoignition Temperature: Not available.
Flash Point: > 121 deg C (> 249.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C15H21ClO
Molecular Weight: 252.78

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 50606-97-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzoyl chloride, 4-octyl- - 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
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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
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# 50606-97-8: No information available.
Canada
CAS# 50606-97-8 is listed on Canada's NDSL List.
CAS# 50606-97-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 50606-97-8 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:8

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:17

8.表面电荷:0

9.复杂度:207

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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