2-氯-4-氟苯磺酰氯

2-氯-4-氟苯磺酰氯 基本信息
CAS号 85958-57-2 分子式 C6H3Cl2FO2S
分子量 229.05600 精确质量 　227.92100
PSA 　42.52000 LogP 　3.48740
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
85958-57-2
3D弹球模型：
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分子式：
C6H3Cl2FO2S
分子量：
229.05600
中文名称：
2-氯-4-氟苯磺酰氯
英文名称：
2-Chloro-4-fluorobenzenesulfonyl chloride
中文别名：
2-氯-4-氟苯磺酰氯;
4,4'-Bis(glycidyloxy)-3,3',5,5'-tetramethylbiphenyl;
3,3',5,5'-Tetramethyl-4,4'-diphenol diglycidyl ether;
2,2'-{[3,3',5,5'-Tetramethyl(1,1'-biphenyl)-4,4'-diyl]bis(oxymethylene)}bisoxirane;
2,2'-[(3,3',5,5'-tetramethylbiphenyl-4,4'-diyl)bis(oxymethanediyl)]dioxirane;
GS4000,TMDE;
4,4'-diglycidyloxy-3,3',5,5'-tetramethyl biphenyl;
4,4'-Bis(2,3-epoxypropoxy)-3,3',5,5'-tetramethylbiphenyl;
tert-butyl 1,2,3,6-tetrahydropyridine-1-carboxylate;
Alcohols, C8-10
英文别名：
2-Chloro-4-fluorobenzenesulfonyl chloride;
2-CHLORO-4-FLUOROBENZENESULFONYL CHLORIDE
精确分子量/精确质量：
227.92100
极性分子表面积/PSA：
42.52000
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：
MFCD00052957
BRN：
5520034
InChI：
InChI=1/C6H3Cl2FO2S/c7-5-3-4(9)1-2-6(5)12(8,10)11/h1-3H

物化性质展开↓

密度：
1.569 g/mL at 25 °C(lit.)
熔点：
28-31°C
沸点：
243-244 °C(lit.)
闪点：
>230 °F
折射率：
n20/D 1.5550(lit.)
稳定性相关：

按规定使用和贮存的不会分解，避潮湿

其它信息：

1.      性状：未确定

2.      密度（g/mL25 ºC）：1.569

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：28-31

5.      沸点（ºC,常压）：243-244

6.      沸点（ºC15mmHg）：未确定

7.      折射率：n20/D 1.5550

8.      闪点（ºF）：＞230

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,）：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（正辛醇/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↓

包装等级：
II
风险类别：
8
海关代码：
2904909090
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

  • 132243-22-2

    bis(2-chloro-4-fluorophenyl) disulfide

  • →

    ~91%

  • 85958-57-2

    2-氯-4-氟苯磺酰氯

  • 2106-02-7

    2-氯-4-氟苯胺

  • →

  • 85958-57-2

    2-氯-4-氟苯磺酰氯

MSDS 展开↓

Name: 2-Chloro-4-fluorobenzenesulfonyl chloride 98% Material Safety Data Sheet
Synonym: None
CAS: 85958-57-2
Section 1 - Chemical Product   MSDS Name:2-Chloro-4-fluorobenzenesulfonyl chloride 98% Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
85958-57-2 2-Chloro-4-fluorobenzenesulfonyl chlor 98 unlisted
Hazard Symbols: C
Risk Phrases: 34
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
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:
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: 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:
Do not induce vomiting. 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 immediately.
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 breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Do NOT get water inside containers.
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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. 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 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# 85958-57-2: 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:
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: 108 - 110 deg C @ 1mmHg
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: C6H3Cl2FO2S
Molecular Weight: 228.9842
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. Moisture sensitive.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 85958-57-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-4-fluorobenzenesulfonyl 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: 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:
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# 85958-57-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 85958-57-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 85958-57-2 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：2904909090

概述：
2904909090 其他烃的磺化、硝化、亚硝化衍生物（不论是否卤化）. 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
摘要/Summary：
HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% 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）:2.7

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积42.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:249

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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