CAS 77-57-6 1-Phenylcyclopentanecarbonitrile (HCID 66168)

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Basic information

CAS: 77-57-6
Standard SMILES: N#CC1(c2ccccc2)CCCC1
InChIKey: GDXMFFGTPGAGGX-UHFFFAOYSA-N
Molecular formula: C12H13N
Average molar mass: 171.24 g/mol
Monoisotopic mass: 171.10479942

Names & identifiers

Preferred name: 1-Phenylcyclopentanecarbonitrile
IUPAC: 1-phenylcyclopentane-1-carbonitrile
English name: 1-Phenyl-1-cyclopentanecarbonitrile
Molecular formula: C12H13N
Molecular weight: 171.24

Names & synonyms

1-Phenylcyclopentanecarbonitrile77-57-61-phenylcyclopentane-1-carbonitrile1-Phenyl-1-cyclopentanecarbonitrileCyclopentanecarbonitrile, 1-phenyl-1-PhenylcyclopentanenitrileH4L4UA4Y3JGDXMFFGTPGAGGX-UHFFFAOYSA-EINECS 201-038-2NSC 18928NSC-18928DTXSID60227812

Show more names

Pentoverine impurity 11Pentoxyverine Impurity 71-CYANO-1-PHENYLCYCLOPENTANE1-Phenyl-1-cyanocyclopentane1-Phenyl-1-Cyclopentancarbonitrile1-Phenylcyclopentanecarbonitrile>1-PHENYL-1-CYCLOPENTANECARBONITRILE

RefChem:76989DTXCID10150303201-038-2GDXMFFGTPGAGGX-UHFFFAOYSA-NInChI=1/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2MFCD00001358phenylcyclopentane carbonitrile1-Phenyl-cyclopentanecarbonitrile

Database identifiers

CAS: 77-57-6
PubChem CID: 66168
DTXSID: DTXSID60227812
UNII: H4L4UA4Y3J
Nikkaji: J21.934G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 211

Physicochemical properties

Boiling point: 135 · 135-140 °C (10 mmHg)
Density: 1.03 · 1.03
refractive index: 1.5325 · 1.5325-1.5345
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: clear liquid
color: Colorless to Light yellow to Light orange
Water Solubility: insoluble
FDA UNII: 4 L4UA4Y3J · H4L4UA4Y3J
NIST Chemistry Reference: 1 · 1-Phenylcyclopentanenitrile(77-57-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Hazard Codes: Xn
Risk Statements

Safety & regulation

Safety data

hs_code: 29269095
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36/37/39-26
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312