cyclopropyl(2-methylphenyl)methanone

• ChemBase ID: 273511
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C(=O)(C1CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)C1CC1
• InChI: InChI=1S/C11H12O/c1-8-4-2-3-5-10(8)11(12)9-6-7-9/h2-5,9H,6-7H2,1H3
• InChIKey: TVMDTEZRTBZOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(2-methylphenyl)methanone
• IUPAC Traditional name: cyclopropyl(2-methylphenyl)methanone
• Synonyms: cyclopropyl(2-methylphenyl)methanone

Database IDs

• MDL Number: MFCD03841206
• PubChem SID: 164329421
• PubChem CID: 22382440

CALCULATED PROPERTIES

• Acid pKa: 17.964544
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.824111
• LogD (pH = 7.4): 2.824111
• Log P: 2.824111
• Molar Refractivity: 48.9012 cm^3
• Polarizability: 18.79358 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.664

Product Information

• Purity: 95%