3-氯-4-氟苯基异硫氰酸酯

3-氯-4-氟苯基异硫氰酸酯 基本信息
CAS号 137724-66-4 分子式 C7H3ClFNS
分子量 187.62200 精确质量  186.96600
PSA  44.45000 LogP  3.21340

基本信息 展开↓

CAS号:
137724-66-4
3D弹球模型:
立即前往扯扯看
分子式:
C7H3ClFNS
分子量:
187.62200
中文名称:
3-氯-4-氟苯基异硫氰酸酯
英文名称:
2-chloro-1-fluoro-4-isothiocyanatobenzene
中文别名:
3-氯-4-氟苯基异硫氰酸酯;
3-氯-4-氟异硫氰酸苯酯
英文别名:
2-chloro-1-fluoro-4-isothiocyanatobenzene;
2-chloro-1-fluoro-4-isothiocyanato-benzene;
3-chloro-4-fluorobenzenisothiocyanate;
3-Chloro-4-fluorophenyl isothiocyanate
精确分子量/精确质量:
186.96600
极性分子表面积/PSA:
44.45000
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:
MFCD00060700
InChI:
The Key: BUVRIIKIGKFOKD-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明无色至淡黄色液体
密度:
1.31g/cm3
沸点:
115-117 °C (11 mmHg)
闪点:
130-132°C/15mm
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

避免氧化物、水分等

其它信息:

1.        性状:有刺激性气味的无色的液体

2.         密度(g/mL,20):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,常压):未确定

6.         沸点(ºC,2KPa):130-132

7.         折射率:未确定

8.         闪点(ºC):130-132

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(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,20ºC):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↓

包装等级:
III
风险类别:
6.1
海关代码:
2930909090
危险类别码:
R23/24/25
安全说明:
S45-S36/37/39-S28A
危险标志:
T,C

合成路线查看所有的合成路线

  • 367-21-5

    3-氯-4-氟苯胺

  • +

  • 463-71-8

    硫光气

  • ~73%

  • 137724-66-4

    3-氯-4-氟苯基异硫氰酸酯

  • 367-21-5

    3-氯-4-氟苯胺

  • 137724-66-4

    3-氯-4-氟苯基异硫氰酸酯

  • 75-15-0

    二硫化碳

  • +

  • 367-21-5

    3-氯-4-氟苯胺

  • 137724-66-4

    3-氯-4-氟苯基异硫氰酸酯

毒理性展开↓

生态数据:

通常对水是稍微有危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 3-Chloro-4-fluorophenylisothiocyanate Material Safety Data Sheet
Synonym:
CAS: 137724-66-4
Section 1 - Chemical Product   MSDS Name:3-Chloro-4-fluorophenylisothiocyanate Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
137724-66-4 3-Chloro-4-fluorophenylisothiocyanate 100 unlisted
Hazard Symbols: T
Risk Phrases: 23/24/25

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
May cause skin irritation. Toxic in contact with skin.
Ingestion:
May cause irritation of the digestive tract. Poison by ingestion.
Inhalation:
May cause respiratory tract irritation. Toxic if inhaled.
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:
Get medical aid immediately. Wash mouth out with 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.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.

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.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 137724-66-4: 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: 115 - 117 deg C @ 11 mmHg
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: C7H3ClFNS
Molecular Weight: 187.62

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, acids, water, alcohols, amines.
Hazardous Decomposition Products:
Hydrogen chloride, hydrogen cyanide, sulfur dioxide, carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen fluoride gas, sulfuric acid, nitric acid.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 137724-66-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-4-fluorophenylisothiocyanate - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: II
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: II
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
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# 137724-66-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 137724-66-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 137724-66-4 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:2930909090

概述:
2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 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
摘要/Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . 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:47.1

2、摩尔体积(cm3/mol):142.2

3、等张比容(90.2K):347.3

4、表面张力(dyne/cm):35.6

5、介电常数:无可用的

6、极化率(10-24cm3):18.67

7、单一同位素质量:186.965875 Da

8、标称质量:187 Da

9、平均质量:187.6218 Da

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: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44.4

7.重原子数量:11

8.表面电荷:0

9.复杂度:181

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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