2-phenylcyclohexan-1-one

• ChemBase ID: 111847
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: O=C1CCCCC1c1ccccc1
• Canonical SMILES: O=C1CCCCC1c1ccccc1
• InChI: InChI=1S/C12H14O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
• InChIKey: DRLVMOAWNVOSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylcyclohexan-1-one
• IUPAC Traditional name: 2-phenylcyclohexan-1-one
• Synonyms: 2-PHENYLCYCLOHEXANONE; 2-Phenylcyclohexanone; 2-苯基环己酮

Database IDs

• CAS Number: 1444-65-1
• EC Number: 215-888-7
• MDL Number: MFCD00001629
• Beilstein Number: 1368883
• PubChem SID: 162096863; 24898293
• PubChem CID: 95592

CALCULATED PROPERTIES

• Acid pKa: 16.65228
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1649845
• LogD (pH = 7.4): 3.1649845
• Log P: 3.1649845
• Molar Refractivity: 52.9169 cm^3
• Polarizability: 20.737598 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °C; 56-59 °C(lit.); 56-59°C
• Flash Point: 110 °C; 230 °F

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: C6H5C6H9(=O)

DETAILS

MP Biomedicals - 05221334

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P22273

Packaging
5 g in glass bottle