4-羧基苯基异硫氰酸酯

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 下游产品

4-羧基苯基异硫氰酸酯 基本信息

中文名称:
4-羧基苯基异硫氰酸酯 
中文别名:
4-羧基苯基异硫氰酸酯 
英文名称:
Benzoic acid,4-isothiocyanato-
英文别名:
4-isothiocyanatobenzoic acid;
4-Carboxyphenyl isothiocyanate;
p-isothiocyanatobenzoic acid;
Benzoic acid,4-isothiocyanato;
4-Icba 
CAS No.:
2131-62-6
分 子 式:

C8H5NO2S

分 子 量:
179.2
精确分子量:
179.00400
PSA:
81.75000
InChI:
The Key: RBEFRYQKJYMLCC-UHFFFAOYSA-N
危险品标志:

Xn

风险术语:

R20/21/22R36/37/38

安全术语:

S26S36/S37/S39

分子结构式:
SDS:
查看

4-羧基苯基异硫氰酸酯 物化性质

外观与性状:
灰白色粒状的固体
密度:
1.27g/cm3
熔点:
220 °C
沸点:
361.6ºC at 760mmHg
闪点:
172.5ºC
蒸汽压:
7.34E-06mmHg at 25°C
存储条件/存储方法:

冷藏应贮存于阴凉,干燥的地方。存放于密闭容器中。

稳定性相关:

避免氧化物接触,危险分解产品为一氧化碳和二氧化碳,硫氧化物,包括硫氧化物和二氧化硫

其它信息:

1.      性状:固体

2.      密度(g/mL,20 ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):220

5.      沸点(ºC,常压):未确定

6.      沸点(ºC, 11mmHg):未确定

7.      折射率nD20):未确定

8.      闪点(ºC: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,100ºC):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

4-羧基苯基异硫氰酸酯 安全信息

海关代码:
2930909090
危险类别码:
R36/37/38
安全说明:
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。
:
危险标志:
Xn: Harmful;T: Toxic;

4-羧基苯基异硫氰酸酯 毒理性

生态数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

4-羧基苯基异硫氰酸酯 MSDS

Name: 4-Isothiocyanatobenzoic acid 98% Material Safety Data Sheet
Synonym: 4-Carboxyphenyl isothiocyanat
CAS: 2131-62-6
Section 1 - Chemical Product   MSDS Name:4-Isothiocyanatobenzoic acid 98% Material Safety Data Sheet
Synonym:4-Carboxyphenyl isothiocyanat

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2131-62-6 4-Isothiocyanatobenzoic acid 98% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
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.
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:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 2131-62-6: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 220 deg C(decom)
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: C8H5NO2S
Molecular Weight: 179.2

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:
Nitrogen oxides, carbon monoxide, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2131-62-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Isothiocyanatobenzoic acid - 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: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
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.
WGK (Water Danger/Protection)
CAS# 2131-62-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2131-62-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2131-62-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

4-羧基苯基异硫氰酸酯 海关数据

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%

4-羧基苯基异硫氰酸酯 分子结构与计算化学数据

分子结构数据

1   摩尔折射率:48.94

2   摩尔体积(m3/mol):140.7

3   等张比容(90.2K):368.3

4   表面张力(dyne/cm):46.9

5 极化率(10-24cm3):19.40

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:1

3.氢键受体数量:4

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积81.8

7.重原子数量:12

8.表面电荷:0

9.复杂度:215

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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