1-cyclopropyl-2-phenylethan-1-one

• ChemBase ID: 270715
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(C(=O)Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC1)Cc1ccccc1
• InChI: InChI=1S/C11H12O/c12-11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: RXZJHESCHPMWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11934440
• PubChem SID: 164326625
• PubChem CID: 549679

CALCULATED PROPERTIES

• Acid pKa: 15.5699415
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7204158
• LogD (pH = 7.4): 2.7204158
• Log P: 2.7204158
• Molar Refractivity: 48.3159 cm^3
• Polarizability: 18.892073 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.014

Product Information

• Purity: 95%