77-57-6 (1-苯基-1-氰基环戊烷,1-Phenylcyclopentanecarbonitrile)

CAS号:
77-57-6
中文名称:
1-苯基-1-氰基环戊烷
英文名称:
1-Phenylcyclopentanecarbonitrile
安全信息:
分子式:
C12H13N
分子量:
171.238322973251

1-苯基-1-氰基环戊烷(77-57-6)名称与标识符

名称

中文别名:
1-苯基-1-氰基环戊烷;1-苯基-1-环戊烷甲腈;1-苯基环戊烷甲腈;1-Phenylcyclopentanecarbonitrile 1-苯基环戊烷甲腈;1-苯基环戊腈;
英文别名:
1-Phenylcyclopentanecarbonitrile;1-phenylcyclopentane-1-carbonitrile;1-Phenylcyclopentanecarbo;1-Phenyl-1-cyclopentanecarbonitrile;1-Cyano-1-phenylcyclopentane;1-Phenylcyclopentanenitrile;NSC 18928;1-Phenyl-cyclopentanecarbonitrile;Cyclopentanecarbonitrile, 1-phenyl-;GDXMFFGTPGAGGX-UHFFFAOYSA-N;NSC18928;phenylcyclopentane carbonitrile;GDXMFFGTPGAGGX-UHFFFAOYSA-;BCP16720;KM1865;SBB088530;2165AC;FS-4;SCHEMBL56575;NSC-18928;P2146;AM20041149;UNII-H4L4UA4Y3J;AKOS000111643;H4L4UA4Y3J;Q-103441;EINECS 201-038-2;FS-4984;FT-0651314;BB 0245829;EN300-67607;InChI=1/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2;DTXSID60227812;CS-0063995;77-57-6;MFCD00001358;NS00037930;DTXCID10150303;DB-002262;ALBB-035413;201-038-2;AAA07757;

标识符

MDL:
MFCD00001358
InChIKey:
GDXMFFGTPGAGGX-UHFFFAOYSA-N
Inchi:
1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
SMILES:
N#CC1(C2C=CC=CC=2)CCCC1

1-苯基-1-氰基环戊烷(77-57-6)物化性质

实验特性

  • LogP : 3.02198
  • PSA : 23.79000
  • 折射率 : 1.5325-1.5345
  • 水溶性 : 不溶
  • 沸点 : 108°C/0.8mmHg(lit.)
  • 闪点 : 113.5°C
  • 颜色与性状 : 浅黄色液体
  • 溶解性 : 与水不溶
  • 密度 : 1.03

计算特性

  • 精确分子量 : 171.10500
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 1
  • 同位素质量 : 171.105
  • 重原子数量 : 13
  • 复杂度 : 211
  • 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) : 3
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 23.8

1-苯基-1-氰基环戊烷(77-57-6)国际标准相关数据

EINECS:
201-038-2

1-苯基-1-氰基环戊烷(77-57-6)海关数据

海关编码:
29269095
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%

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1-苯基-1-氰基环戊烷(77-57-6)相关文献

1-苯基-1-氰基环戊烷(77-57-6)参考资料

Reaxys RN:
1910426
Beilstein:
P160085
PubChem CID:

1-苯基-1-氰基环戊烷(77-57-6) MSDS

基础信息

Name:1-PHENYL-1-CYCLOPENTANECARBONITRILE Material Safety Data Sheet
Synonym:
CAS:77-57-6
Section 1 - Chemical Product ? MSDS Name:1-PHENYL-1-CYCLOPENTANECARBONITRILE Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
77-57-61-PHENYL-1-CYCLOPENTANECARBONITRILE201-038-2
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
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

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.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
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.
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:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.

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.

Section 7 - HANDLING and STORAGE
? Handling:
Not available.
Storage:
Not available.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 77-57-6: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Not available.
Color: Not available.
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 135.0 - 142.0 deg C @ 10.00mmHg
Freezing/Melting Point: 0 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:
Specific Gravity/Density:
Molecular Formula: C12H13N
Molecular Weight: 171.24

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Strong oxidizing agents - strong bases.
Hazardous Decomposition Products:
Not available.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 77-57-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-PHENYL-1-CYCLOPENTANECARBONITRILE - 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 LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
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 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 77-57-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 77-57-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 77-57-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A