2-溴-2'-氯苯乙酮

2-溴-2'-氯苯乙酮 基本信息
CAS号 5000-66-8 分子式 C8H6BrClO
分子量 233.49000 精确质量  231.92900
PSA  17.07000 LogP  2.91760

基本信息 展开↓

CAS号:
5000-66-8
3D弹球模型:
立即前往扯扯看
分子式:
C8H6BrClO
分子量:
233.49000
中文名称:
2-溴-2'-氯苯乙酮
英文名称:
2-Bromo-2'-chloroacetophenone
中文别名:
2-溴-2'-氯苯乙酮;
2-溴-2’-氯苯乙酮;
2-溴-2-氯苯乙酮;
α-溴代邻氯苯乙酮
英文别名:
2-Bromo-2'-chloroacetophenone;
2-Bromo-2‘-chloroacetophenone;
2-Bromo-2′-chloroacetophenone;
2-Bromo-1-(2-chlorophenyl)ethanone;
2-bromo-1-(2-chlorophenyl)ethanone
精确分子量/精确质量:
231.92900
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:
MFCD00832993
PubChem:
24881514
InChI:
InChI=1/C8H6BrClO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2

生产制备方法及用途展开↓

制备方法


由邻氯苯乙酮经溴化而得:将苯和邻氯苯乙酮加入反应锅中,搅拌下于室温加入一部分溴素,待反应液褪色后,再继续滴加溴,在反应开始时,根据反应情况也适当加热。溴素滴加完后,搅拌1h。加入冰水,搅拌后静置分层,取苯层用碳酸钠溶液洗涤,再用水洗。回收苯后即得α-溴代邻氯苯乙酮。

合成制备方法


由邻氯苯乙酮经溴化而得:将苯和邻氯苯乙酮加入反应锅中,搅拌下于室温加入一部分溴素,待反应液褪色后,再继续滴加溴,在反应开始时,根据反应情况也适当加热。溴素滴加完后,搅拌1h。加入冰水,搅拌后静置分层,取苯层用碳酸钠溶液洗涤,再用水洗。回收苯后即得α-溴代邻氯苯乙酮。

用途简介


医药中间体。

用途


医药中间体。

物化性质展开↓

外观与性状:
无色液体
密度:
1.602 g/mL at 25 °C(lit.)
熔点:
162-166ºC (20 MMHG)
沸点:
105 °C1 mm Hg(lit.)
闪点:
>230 °F
折射率:
n20/D 1.5900(lit.)
存储条件/存储方法:

 避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定,油状液体。沸点129-1310.6kPa)。

其它信息:

1.       性状:灰黄色液体
2.       密度:1.602

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):不确定

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,1mmHg):105

7.       折射率(nD20):不确定

8.       闪点(ºC):>110

9.       比旋光度(º):不确定

10.    燃点(ºC):>110

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

包装等级:
II
风险类别:
8
海关代码:
2914700090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R34
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:Corrosive;

合成路线查看所有的合成路线

  • 1056775-36-0

    1-(bromoethynyl)-2-chlorobenzene

  • ~83%

  • 5000-66-8

    2-溴-2'-氯苯乙酮

  • 2142-68-9

    2'-氯苯基乙酮

  • ~81%

  • 5000-66-8

    2-溴-2'-氯苯乙酮

  • 186581-53-3

    重氮甲烷

  • +

  • 609-65-4

    邻氯苯甲酰氯

  • 5000-66-8

    2-溴-2'-氯苯乙酮

毒理性展开↓

毒理学数据:

主要的刺激性影响

在皮肤上面:在皮肤和粘膜上造成腐蚀性影响,刺激皮肤和粘膜

   在眼睛上面:强烈腐蚀性影响,刺激的影响

   致敏作用:没有已知的敏化影响

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 2-Bromo-1-(2-chlorophenyl)ethan-1-one tech Material Safety Data Sheet
Synonym: 2-Bromo-2'-chloroacetophenon
CAS: 5000-66-8
Section 1 - Chemical Product   MSDS Name:2-Bromo-1-(2-chlorophenyl)ethan-1-one tech Material Safety Data Sheet
Synonym:2-Bromo-2'-chloroacetophenon

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5000-66-8 2-Bromo-1-(2-chlorophenyl)ethan-1-one unlisted
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
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.
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 foam, dry chemical, or carbon dioxide.

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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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# 5000-66-8: 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: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 162 - 166 deg C @ 20mmHg
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: C8H6BrClO
Molecular Weight: 233.49

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, chlorine, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5000-66-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-(2-chlorophenyl)ethan-1-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
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3265
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: III

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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 5000-66-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5000-66-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5000-66-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

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展开↓

分子结构数据


1、   摩尔折射率:48.90

2、   摩尔体积(m3/mol):146.0

3、   等张比容(90.2K):380.4

4、   表面张力(dyne/cm):45.9

5、   极化率10-24cm3):19.38

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:2

5.互变异构体数量:2

6.拓扑分子极性表面积17.1

7.重原子数量:11

8.表面电荷:0

9.复杂度:149

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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