cyclohexyl(phenyl)methanone

• ChemBase ID: 109340
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: O=C(C1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
• InChIKey: BMFYCFSWWDXEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl(phenyl)methanone
• IUPAC Traditional name: cyclohexylphenylketone
• Synonyms: Benzoylcyclohexane; Benzoylcyclohexane; Cyclohexyl phenyl ketone; CYCLOHEXYL PHENYL KETONE; 1,2,3,4,5,6-Hexahydrobenzophenone; cyclohexyl(phenyl)methanone; 环己基苯基甲酮; 环己基苯基甲酮; 环已基苯基酮

Database IDs

• CAS Number: 712-50-5
• EC Number: 211-923-5
• MDL Number: MFCD00001467
• Beilstein Number: 2046712
• PubChem SID: 24848397; 162094798; 24857745
• PubChem CID: 12837

CALCULATED PROPERTIES

• Acid pKa: 18.126541
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6443956
• LogD (pH = 7.4): 3.6443956
• Log P: 3.6443956
• Molar Refractivity: 57.663 cm^3
• Polarizability: 22.564465 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-57°C; 55-57 °C; 55-57 °C(lit.)
• Boiling Point: 165-168°C/20mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: OB1760000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H11COC6H5

DETAILS

MP Biomedicals - 05210694

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139211

Packaging
25 g in poly bottle