2-cyclopropyl-1-phenylethan-1-one

• ChemBase ID: 276997
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C(=O)(CC1CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC1CC1
• InChI: InChI=1S/C11H12O/c12-11(8-9-6-7-9)10-4-2-1-3-5-10/h1-5,9H,6-8H2
• InChIKey: SKAMSFNTWGMHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-phenylethan-1-one
• IUPAC Traditional name: 2-cyclopropyl-1-phenylethanone
• Synonyms: 2-cyclopropyl-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD13181717
• PubChem SID: 164332907
• PubChem CID: 12492604

CALCULATED PROPERTIES

• Acid pKa: 17.53957
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.499291
• LogD (pH = 7.4): 2.499291
• Log P: 2.499291
• Molar Refractivity: 48.4351 cm^3
• Polarizability: 18.872522 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%