CAS 10345-87-6 2-Cyclohexen-1-one, 3-phenyl- (HCID 82567)

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Basic information

CAS: 10345-87-6
Standard SMILES: O=C1C=C(c2ccccc2)CCC1
InChIKey: DIELDZAPFMXAHA-UHFFFAOYSA-N
Molecular formula: C12H12O
Average molar mass: 172.22 g/mol
Monoisotopic mass: 172.088815

Names & identifiers

Preferred name: 2-Cyclohexen-1-one, 3-phenyl-
IUPAC: 3-phenylcyclohex-2-en-1-one
English name: 3-phenylcyclohex-2-en-1-one
Molecular formula: C12H12O
Molecular weight: 172.22

Names & synonyms

10345-87-63-Phenylcyclohex-2-en-1-one3-Phenyl-2-cyclohexen-1-one2-Cyclohexen-1-one, 3-phenyl-1-Phenylcyclohexen-3-oneEINECS 233-755-1NSC 63067DTXSID2065044RefChem:470860DTXCID1032808233-755-13-Phenyl-2-cyclohexenone

Show more names

1-Phenyl-1-cyclohexen-3-one3-Phenyl-2-cyclohexene-1-one

5,6-Dihydro[1,1'-biphenyl]-3(4H)-one5,6-Dihydro-[1,1'-biphenyl]-3(4H)-oneMFCD000295153-phenylcyclohex-2-enoneCHEMBL503170NSC-63067SMR000477876NSC63067

Database identifiers

CAS: 10345-87-6
PubChem CID: 82567
DTXSID: DTXSID2065044
ChEMBL: CHEMBL503170
UNII: WRW3EDX5ZE
EC Number: 233-755-1
Nikkaji: J81.496B

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 221

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 64 · 64-65℃
Boiling point: 282 ℃ · 282℃
Density: 1.087 · 1.087
Flash point: 114 ℃ · 114℃
FDA UNII: 3 EDX5ZE · WRW3EDX5ZE
EPA Substance Registry System: 2 · 2-Cyclohexen-1-one, 3-phenyl- (10345-87-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P302+P352-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: 2-Cyclohexen-1-one, 3-phenyl-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319
Precautionary statements: P261-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Cyclohexen-1-one, 3-phenyl-: INACTIVE

Applications

Uses3-Phenyl-2-cyclohexen-1-one is an intermediate used to prepare niacin receptor agonists for the treatment of dyslipidemia. It is also used in the synthesis of inhibitors for urinary bladder rhythmic contraction.