CAS 25115-74-6 4-Oxo-1-phenylcyclohexanenitrile (HCID 91282)

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Basic information

CAS: 25115-74-6
Standard SMILES: N#CC1(c2ccccc2)CCC(=O)CC1
InChIKey: GKXOABVSZWCJJK-UHFFFAOYSA-N
Molecular formula: C13H13NO
Average molar mass: 199.25 g/mol
Monoisotopic mass: 199.09971404

Names & identifiers

Preferred name: 4-Oxo-1-phenylcyclohexanenitrile
IUPAC: 4-oxo-1-phenylcyclohexane-1-carbonitrile
English name: 4-Cyano-4-phenylcyclohexanone
Molecular formula: C13H13NO
Molecular weight: 199.25

Names & synonyms

25115-74-64-Oxo-1-phenylcyclohexanecarbonitrile4-Oxo-1-phenylcyclohexanenitrileDTXSID80179804EINECS 246-631-7RefChem:526128DTXCID00102295246-631-74-Cyano-4-phenylcyclohexanone4-oxo-1-phenylcyclohexane-1-carbonitrileCyclohexanecarbonitrile, 4-oxo-1-phenyl-MFCD00044816

Show more names

TIMTEC-BB SBB008596LevocabastineImpurity44-CYANO-4-PHENYLCYCLOHEXANONE 97%4-cyano-4-phenylcyclohexanone-98%4-Cyano-4-phenylcyclohexanone,97%1-Phenyl-4-oxocyclohexanecarbonitrile4-Cyano-4-phenylcyclohexanone, 97% 25GR

4-cyano-4-phenyl-cyclohexanone4-cyano-4phenylcyclohexanoneSCHEMBL735798HMS1779L01CS-W0105074-oxo-1-phenyl-1-cyclohexanecarbonitrileAS-381964-oxo-1-phenyl-cyclohexanecarbonitrile

Database identifiers

CAS: 25115-74-6
PubChem CID: 91282
DTXSID: DTXSID80179804
EC Number: 246-631-7
Nikkaji: J236.058F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 283

Physicochemical properties

Melting point: 114 · 114-119 °C
Boiling point: 336.78 °C · 336.78°C (rough estimate)
Density: 1.0671 · 1.0671 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Solid
color: White to beige
BRN: 2645593 · 2645593
CAS DataBase Reference: 25115 · 25115-74-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 f · P280f
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 36 · 36/37/39-26

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (12.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.