cyclobutyl(phenyl)methanone

• ChemBase ID: 8545
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: O=C(C1CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCC1
• InChI: InChI=1S/C11H12O/c12-11(10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
• InChIKey: MVEBDOSCXOQNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutyl(phenyl)methanone
• IUPAC Traditional name: cyclobutyl-phenyl-methanone
• Synonyms: Cyclobutyl phenyl ketone; Benzoylcyclobutane; Cyclobutyl phenyl ketone; 环丁基苯(基甲)酮; 环丁基苯基甲酮

Database IDs

• CAS Number: 5407-98-7
• EC Number: 226-473-5
• MDL Number: MFCD00001326
• Beilstein Number: 2044307
• PubChem SID: 24846663; 160971852
• PubChem CID: 79414

CALCULATED PROPERTIES

• Acid pKa: 18.108936
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7552583
• LogD (pH = 7.4): 2.7552583
• Log P: 2.7552583
• Molar Refractivity: 48.461 cm^3
• Polarizability: 18.87234 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-118 °C/7 mmHg(lit.); 114-118°C/7mm; 114-118°C/7mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.05 g/mL at 25 °C(lit.); 1.050
• Refractive Index: 1.5470; n20/D 1.547(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5COC4H7

DETAILS

MP Biomedicals - 05209948

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108367

Packaging
5, 10 g in glass bottle