4,4-Diphenylcyclohexanone

HCID 138281

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Basic information

CAS: 4528-68-1
Standard SMILES: O=C1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: QJPHZZUBQAASNR-UHFFFAOYSA-N
Molecular formula: C18H18O
Average molar mass: 250.3 g/mol
Monoisotopic mass: 250.13576519

Names & identifiers

Preferred name: 4,4-Diphenylcyclohexanone
IUPAC: 4,4-diphenylcyclohexan-1-one
English name: 4,4-DIPHENYLCYCLOHEXANONE
Molecular formula: C18H18O
Molecular weight: 250.33

Names & synonyms

4,4-Diphenylcyclohexanone4528-68-14,4-diphenylcyclohexan-1-oneCyclohexanone, 4,4-diphenyl-NSC117554MLS000737490NSC-117554Cyclohexanone,4,4-diphenyl-Cyclohexanone,4-diphenyl-4,4-diphenyl-cyclohexanoneNCIStruc1_001950NCIStruc2_000849

Show more names

4,4 - DiphenylcyclohexanoneSCHEMBL743693CHEMBL1399066DTXSID90196461QJPHZZUBQAASNR-UHFFFAOYSA-NHMS2886O06CCG-38073NCGC00014191

Database identifiers

CAS: 4528-68-1
PubChem CID: 138281
DTXSID: DTXSID90196461
ChEMBL: CHEMBL1399066

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 278

Physicochemical properties

Melting point: 144.5 · 144.5-146.5 °C
Boiling point: 387.6 · 387.6±42.0 °C(Predicted)
Density: 1.089 · 1.089±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338