20651-73-4 (4-正丁基苯甲腈,4-Butylbenzonitrile)

CAS号:
20651-73-4
中文名称:
4-正丁基苯甲腈
英文名称:
4-Butylbenzonitrile
安全信息:
分子式:
C11H13N
分子量:
159.227622747421

4-正丁基苯甲腈(20651-73-4)名称与标识符

名称

中文别名:
4-正丁基苯甲腈;4-N-丁基苯甲腈;
英文别名:
4-n-Butylbenzonitrile;4-butylbenzonitrile;p-Butylbenzonitrile;1-n-butylbenzonitrile;4-butylbenzenecarbonitrile;4-n-butylcyanobenzene;Benzonitrile,4-butyl;p-n-butylbenzonitrile;1-Butyl-4-cyanobenzene;A814768;SCHEMBL3753968;20651-73-4;MFCD00052345;Benzonitrile, 4-butyl-;Benzonitrile,4-butyl-;DTXSID40174693;J-013490;4-butyl-benzonitrile;FT-0617945;4-Butylbenzonitrile, 98%;AS-57716;CS-0186971;D97359;4-Butylbenzonitrile #;p-tertiary butylbenzyl cyanide;4-(n-butyl)benzonitrile;AKOS015839523;DTXCID8097184;DB-045320;

标识符

MDL:
MFCD00052345
InChIKey:
KGZNJCXNPLUEQS-UHFFFAOYSA-N
Inchi:
1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3
SMILES:
N#CC1C=CC(=CC=1)CCCC

4-正丁基苯甲腈(20651-73-4)物化性质

实验特性

  • LogP : 2.90088
  • PSA : 23.79000
  • 折射率 : n20/D 1.515(lit.)
  • 沸点 : 132-133 °C/12 mmHg(lit.)
  • 蒸气压 : 0.0±0.5 mmHg at 25°C
  • 闪点 : 华氏:143.6 °F
    摄氏:62 °C
  • 颜色与性状 : 未确定 2. 密度(g/mL,25/4℃)
  • 密度 : 0.924 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 159.10500
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 3
  • 同位素质量 : 159.104799
  • 重原子数量 : 12
  • 复杂度 : 157
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 23.8

4-正丁基苯甲腈(20651-73-4)安全信息

4-正丁基苯甲腈(20651-73-4)海关数据

海关编码:
2926909090
海关数据:

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

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%

4-正丁基苯甲腈(20651-73-4)推荐厂家 更多厂家(16)

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4-正丁基苯甲腈(20651-73-4)相关文献

4-正丁基苯甲腈(20651-73-4)参考资料

Reaxys RN:
PubChem CID:

4-正丁基苯甲腈(20651-73-4) MSDS

基础信息

Name:4-n-Butylbenzonitrile Material Safety Data Sheet
Synonym:None Known
CAS:20651-73-4
Section 1 - Chemical Product ? MSDS Name:4-n-Butylbenzonitrile Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
20651-73-44-n-Butylbenzonitrile98%unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin. May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
The toxicological properties of this substance have not been fully investigated. Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration.
Chronic:
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, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. 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:
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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. 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:
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# 20651-73-4: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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: clear colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 130 - 132 deg C @ 15mmHg
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: C11H13N
Molecular Weight: 159.0977

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not currently available.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, strong bases, strong reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 20651-73-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-n-Butylbenzonitrile - 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: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, LIQUID, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, LIQUID, 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# 20651-73-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20651-73-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20651-73-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A