间溴苯腈

间溴苯腈 基本信息
CAS号 6952-59-6 分子式 C7H4BrN
分子量 182.01700 精确质量 　180.95300
PSA 　23.79000 LogP 　2.32078
我要卖该产品 我要采购该产品
充值推广 查看更多供应商
目录
基本信息 物化性质 安全信息 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
6952-59-6
3D弹球模型：
立即前往扯扯看
分子式：
C7H4BrN
分子量：
182.01700
中文名称：
间溴苯腈
英文名称：
3-Bromobenzonitrile
中文别名：
间溴苯腈;
3-溴苄腈;
3-溴苯甲腈;
3-溴苯腈;
间溴苯甲腈
英文别名：
3-Bromobenzonitrile;
Benzonitrile,m-bromo;
EINECS 230-127-9;
m-Bromobenzonitrile;
3-cyanobromobenzene;
Benzonitrile,3-bromo;
1-Bromo-3-cyanobenzene
精确分子量/精确质量：
180.95300
极性分子表面积/PSA：
23.79000
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：
MFCD00001796
EINECS：
230-127-9
PubChem：
24891867
BRN：
1858942
InChI：
InChI=1/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H

物化性质展开↓

外观与性状：
灰白色结晶粉末
密度：
1.562
熔点：
38-40 °C(lit.)
沸点：
225 °C(lit.)
闪点：
>230 °F
折射率：
1.606
其它信息：

一、物性数据

性状：不可用

密度（g/mL,25/4℃）： 不可用

相对蒸汽密度（g/mL,空气=1）：不可用

熔点（ºC）：38-41

沸点（ºC,常压）：225

沸点（ºC,5.2kPa）： 不可用

折射率： 不可用

闪点（ºC）： 不可用

比旋光度（º）： 不可用

自燃点或引燃温度（ºC）： 不可用

蒸气压（kPa,25ºC）： 不可用

饱和蒸气压（kPa,60ºC）： 不可用

燃烧热（KJ/mol）：不可用

临界温度（ºC）： 不可用

临界压力（KPa）： 不可用

油水（辛醇/水）分配系数的对数值：不可用 

爆炸上限（%,V/V）：不可用

爆炸下限（%,V/V）： 不可用

溶解性：不可用

安全信息展开↓

包装等级：
III
风险类别：
6.1
海关代码：
29269095
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R20/21/22;R36/37/38
安全说明：
S26-S36-S36/37/39
RTECS号：
DI2459500
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xn:Harmful;

化学图谱

  1. 3-溴苯甲腈红外图谱(IR1)

  2. 3-溴苯甲腈质谱(MS)

  3. 3-溴苯甲腈核磁图(13CNMR)

  4. 3-溴苯甲腈Raman光谱

  5. 3-溴苯甲腈核磁图(1HNMR)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DI2459500
CHEMICAL NAME :
Benzonitrile, m-bromo-
CAS REGISTRY NUMBER :
6952-59-6
LAST UPDATED :
198611
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C7-H4-Br-N

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 41,41,1986
毒理学数据：

二、毒理学数据：

急性毒性：不可用 。

生态数据：

三、生态学数据：

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。

MSDS 展开↓

Name: 3-Bromobenzonitrile 99% Material Safety Data Sheet
Synonym: m-Bromobenzonitrile
CAS: 6952-59-6
Section 1 - Chemical Product   MSDS Name:3-Bromobenzonitrile 99% Material Safety Data Sheet
Synonym:m-Bromobenzonitrile
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6952-59-6 3-Bromobenzonitrile 99 230-127-9
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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause cardiac disturbances. May cause central nervous system depression.
Inhalation:
Causes respiratory tract irritation. May cause cardiac abnormalities. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. 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. Containers may explode when heated. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, or water spray.
For large fires, use dry chemical, carbon dioxide, alcohol-resistant foam, or water spray. Cool containers with flooding quantities of water until well after fire is out.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 6952-59-6: 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: Powder and chunks
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 225 deg C @ 760 mmHg
Freezing/Melting Point: 38 - 40 deg C
Autoignition Temperature: Not applicable.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C7H4BrN
Molecular Weight: 182.02
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6952-59-6: DI2459500 LD50/LC50:
Not available.
Carcinogenicity:
3-Bromobenzonitrile - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
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: Nitriles, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: Nitriles, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
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# 6952-59-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6952-59-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6952-59-6 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：39.04

2、   摩尔体积（m3/mol）：113.1

3、   等张比容（90.2K）：304.0

4、   表面张力（dyne/cm）：52.1

5、   极化率（10-24cm3）：15.47

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:1

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积23.8

7.重原子数量:9

8.表面电荷:0

9.复杂度:135

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

上下游相关产品

下游产品

更多

  • 10540-33-7

    3-(4-fluorophenyl)benzonitrile

  • 108697-88-7

    3-phenylsulfanylbenzonitrile

  • 60694-67-9

    3-(4-methoxybenzoyl)benzonitrile

  • 3132-99-8

    间溴苯甲醛

  • 10269-01-9

    3-溴苄胺

立即下载安装“化学加”APP
专业、功能强大，随时调用更加方便
下载APP