对氨基苯乙腈

对氨基苯乙腈 基本信息
CAS号 3544-25-0 分子式 C8H8N2
分子量 132.16300 精确质量  132.06900
PSA  49.81000 LogP  1.91608

基本信息 展开↓

CAS号:
3544-25-0
3D弹球模型:
立即前往扯扯看
分子式:
C8H8N2
分子量:
132.16300
中文名称:
对氨基苯乙腈
英文名称:
2-(4-aminophenyl)acetonitrile
中文别名:
对氨基苯乙腈;
4-氨基苯乙腈;
對胺苯乙腈;
4-氨基苄氰
英文别名:
2-(4-aminophenyl)acetonitrile;
p-cyanomethylphenyl amine;
4-aminobenzeneacetonitrile;
4-Aminobenzyl cyanide;
4-aminophenylacetic acid nitrile;
p-amino benzyl cyanide;
2-(4-Aminophenyl)acetonitrile;
p-aminophenyl-acetonitrile;
4-aminobenzyl
精确分子量/精确质量:
132.06900
极性分子表面积/PSA:
49.81000
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:
MFCD00007912
EINECS:
222-587-4
PubChem:
24890837
BRN:
1100108
InChI:
InChI=1/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5,10H2

生产制备方法及用途展开↓

制备方法


主要用于染料靛蓝的原料和医药中间体。

用途简介


用途


主要用于染料靛蓝的原料和医药中间体。

物化性质展开↓

外观与性状:
淡黄色晶体
密度:
1.12 g/cm3
熔点:
45-48 °C(lit.)
沸点:
312 °C(lit.)
闪点:
>230 °F
水溶解性:
SLIGHTLY SOLUBLE
存储条件/存储方法:

常温,避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定,白色或淡黄色结晶

其它信息:

1.       性状:棕色晶体状粉末

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):42-46

5.       沸点(ºC,常压):312

6.       沸点(ºC,5.2kPa):未确定

7.       折射率: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):>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:稍微可溶解的

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
2926909090
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
安全说明:
S36-S36/37
安全标志:
S36:穿戴合适的防护服装。
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 555-21-5

    对硝基苯乙腈

  • ~99%

  • 3544-25-0

    对氨基苯乙腈

  • 928664-98-6

    4-异恶唑硼酸频哪醇酯

  • +

  • 106-40-1

    4-溴苯胺

  • ~74%

  • 3544-25-0

    对氨基苯乙腈

  • 7647-01-0

    氯化氢

  • +

  • 21646-74-2

    1-nitro-2-(4-nitrophenyl)-1-ethoxycarbonylethene

  • 3544-25-0

    对氨基苯乙腈

  • +

  • 2922-41-0

    对氨基-DL-苯丙氨酸水合物

化学图谱

  1. 4-氨基苄氰核磁图(1HNMR)

  2. 4-氨基苄氰核磁图(13CNMR)

  3. 4-氨基苄氰质谱(MS)

  4. 4-氨基苄氰红外图谱(IR1)

  5. 4-氨基苄氰红外图谱(IR2)

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毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 4-Aminobenzyl cyanide 99% Material Safety Data Sheet
Synonym: 4-Aminophenylacetonitrile; 4-Aminobenzyl cyanide
CAS: 3544-25-0
Section 1 - Chemical Product   MSDS Name:4-Aminobenzyl cyanide 99% Material Safety Data Sheet
Synonym:4-Aminophenylacetonitrile; 4-Aminobenzyl cyanide

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3544-25-0 4-Aminobenzyl cyanide 99 222-587-4
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration. Chronic exposure to cyanide solutions may lead to the development of a "cyanide" rash, characterized by itching, and by macular, papular, and vesicular eruptions, and may be accompanied by secondary infections. Exposure to small amounts of cyanide compounds over long periods of time is reported to cause loss of appetite, headache, weakness, nausea, dizziness, and symptoms of irritation of the upper respiratory tract and eyes.

Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. 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. Combustion generates toxic fumes. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Use only with adequate ventilation. Avoid breathing dust.
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 ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3544-25-0: United States OSHA: 5 mg/m3 TWA (listed under Cyanide anion).
Germany: (listed as cyanide anion): Skin absorber Netherlands: (listed as cyanide anion): 5 mg/m3 MAC (as CN) 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: Crystalline powder
Color: yellow to brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 312 deg C @ 760 mm Hg
Freezing/Melting Point: 44-48 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:
Solubility in water: slightly soluble
Specific Gravity/Density:
Molecular Formula: C8H8N2
Molecular Weight: 132.16

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong reducing agents, strong acids, and strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, cyanides.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3544-25-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Aminobenzyl cyanide - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Bacteria: Phytobacterium phosphoreum: EC50 = 0.36-0.40 mg/L; 5,15,30 minutes; Microtox test; 15 degrees C

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

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: NITRILES, SOLID, 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.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 3544-25-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3544-25-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3544-25-0 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:2926909090

概述:
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 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:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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:39.95

2、   摩尔体积(m3/mol):117.9

3、   等张比容(90.2K):317.9

4、   表面张力(dyne/cm):52.8

5、   极化率10-24cm3):15.83

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: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49.8

7.重原子数量:10

8.表面电荷:0

9.复杂度:137

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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