4-溴-2-甲基异氰酸苯酯

4-溴-2-甲基异氰酸苯酯 基本信息
CAS号 1591-98-6 分子式 C8H6BrNO
分子量 212.04300 精确质量  210.96300
PSA  29.43000 LogP  2.72480

基本信息 展开↓

CAS号:
1591-98-6
分子式:
C8H6BrNO
分子量:
212.04300
中文名称:
4-溴-2-甲基异氰酸苯酯
英文名称:
4-BROMO-2-METHYLPHENYL ISOCYANATE
中文别名:
4-溴-2-甲基异氰酸苯酯;
4-溴-2-甲基苯基异氰酸酯
英文别名:
4-BROMO-2-METHYLPHENYL ISOCYANATE;
4-bromo-1-isocyanato-2-methylbenzene;
4-Bromo-2-methylphenyl isocyanate
精确分子量/精确质量:
210.96300
极性分子表面积/PSA:
29.43000
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:
MFCD00037039
PubChem:
24871467
BRN:
7633645
InChI:
InChI=1/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3

物化性质展开↓

密度:
1.44 g/cm3
熔点:
47-50 °C(lit.)
沸点:
254.7ºCat 760 mmHg
闪点:
>230 °F
折射率:
1.571
蒸汽压:
0.017mmHg at 25°C
存储条件/存储方法:

储存在干爽的惰性气体下,保持容器密封,储存在阴凉,干燥的地方 

稳定性相关:

常温常压下稳定,避免强氧化剂 水分 酒精 接触

其它信息:

1.       性状:白色晶体。

2.       密度(g/mL,25/4): 未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):47-50

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa): 未确定

7.       折射率: 未确定

8.       闪点(ºC):  >110
 9.       比旋光度(º): 未确定

10.    自燃点或引燃温度(ºC): >110

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: 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:可水解。

安全信息展开↓

包装等级:
III
风险类别:
6.1
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R23/25;R36/37/38;R42
安全说明:
S26-S36
危险标志:
Xn:Harmful;

毒理性展开↓

毒理学数据:

对眼睛、皮肤、粘膜有刺激作用

生态数据:

对水是稍微有害的,不要让未稀释或大量的产品接触地下水,水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 4-Bromo-2-methylphenyl isocyanate Material Safety Data Sheet
Synonym:
CAS: 1591-98-6
Section 1 - Chemical Product   MSDS Name:4-Bromo-2-methylphenyl isocyanate Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1591-98-6 4-Bromo-2-methylphenyl isocyanate 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.Moisture sensitive.
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 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:
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. Use only in a chemical fume hood.
Storage:
Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area. Store under nitrogen.

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# 1591-98-6: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 47 - 49 deg C
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H6BrNO
Molecular Weight: 212

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases, alcohols, amines.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, acrid smoke and fumes, bromine.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1591-98-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Bromo-2-methylphenyl isocyanate - 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# 1591-98-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1591-98-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1591-98-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:48.13

2、   摩尔体积(m3/mol):146.3

3、   等张比容(90.2K):369.8

4、   表面张力(dyne/cm):40.7

5、   介电常数(F/m):无可用

6、   极化率10-24cm3):19.08

计算化学数据


1.疏水参数计算参考值(XlogP):3.8

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:无

6.拓扑分子极性表面积29.4

7.重原子数量:11

8.表面电荷:0

9.复杂度:177

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

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便