3-氟-4-甲基苯甲酰氯

3-氟-4-甲基苯甲酰氯 基本信息
CAS号 59189-97-8 分子式 C8H6ClFO
分子量 172.58400 精确质量  172.00900
PSA  17.07000 LogP  2.51310

基本信息 展开↓

CAS号:
59189-97-8
3D弹球模型:
立即前往扯扯看
分子式:
C8H6ClFO
分子量:
172.58400
中文名称:
3-氟-4-甲基苯甲酰氯
英文名称:
3-Fluoro-4-methylbenzoyl chloride
中文别名:
3-氟-4-甲基苯甲酰氯;
Benzoyl chloride, 3-fluoro-4-methyl-
英文别名:
3-Fluoro-4-methylbenzoyl chloride;
3-FLUORO-4-METHYLBENZOYL CHLORIDE
精确分子量/精确质量:
172.00900
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:
MFCD00671774
EINECS:
000-000-0
BRN:
7757348
InChI:
InChI=1/C8H6ClFO/c1-5-2-3-6(8(9)11)4-7(5)10/h2-4H,1H3

物化性质展开↓

外观与性状:
透明黄色液体
密度:
1.250
沸点:
223.4ºC at 760 mmHg
闪点:
88.9ºC
折射率:
1.531-1.533
存储条件/存储方法:

干性气体保护下,在密封的贮藏器内,并放置阴凉,干燥的地方通风保存

稳定性相关:

避免接触水分,氧化物,酒精,胺,碱,活性金属

其它信息:

1.       性状:无色刺激性液体

2.       密度(g/cm3 20 ):1.25

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 1.5mmHg):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率(°):1.531-1.533

8.       闪点(℉):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(25℃):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(g/L20):水:反应

安全信息展开↓

包装等级:
II
风险类别:
8
海关代码:
2916399090
危险类别码:
R34
安全说明:
S45-S36/37/39-S26
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

  • +

  • 350-28-7

    3-氟-4-甲基苯甲酸

  • 59189-97-8

    3-氟-4-甲基苯甲酰氯

  • 350-28-7

    3-氟-4-甲基苯甲酸

  • 59189-97-8

    3-氟-4-甲基苯甲酰氯

毒理性展开↓

生态数据:

对水是稍微危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 3-Fluoro-4-methylbenzoyl chloride Material Safety Data Sheet
Synonym:
CAS: 59189-97-8
Section 1 - Chemical Product   MSDS Name:3-Fluoro-4-methylbenzoyl chloride Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
59189-97-8 3-Fluoro-4-methylbenzoyl chloride unlisted
Hazard Symbols: C
Risk Phrases: 14 29 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Reacts violently with water. Contact with water liberates toxic gas.
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. Water Reactive. Material will react with water and may release a flammable and/or toxic gas.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide. DO NOT USE WATER!

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. Wear a self contained breathing apparatus and appropriate personal protection. (See Exposure Controls, Personal Protection section). Do not expose spill to water.

Section 7 - HANDLING and STORAGE
  Handling:
Do not allow water to get into the container because of violent reaction. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use and store under nitrogen. Do not allow contact with water. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store protected from moisture.

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# 59189-97-8: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: Reacts.
Specific Gravity/Density:
Molecular Formula: C8H6ClFO
Molecular Weight: 172.59

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Moisture sensitive.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 59189-97-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Fluoro-4-methylbenzoyl chloride - 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: II
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 14 Reacts violently with water.
R 29 Contact with water liberates toxic gas.
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# 59189-97-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 59189-97-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 59189-97-8 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: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↓

分子结构数据


1、   摩尔折射率:41.31

2、   摩尔体积(m3/mol):136.3

3、   等张比容(90.2K):335.8

4、   表面张力(dyne/cm):36.8

5、   极化率10-24cm3):16.37

计算化学数据


1.疏水参数计算参考值(XlogP):2.9

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:1

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:11

8.表面电荷:0

9.复杂度:160

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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