1-(2-phenylcyclopropyl)ethan-1-one

• ChemBase ID: 121796
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(C(C1)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)C1CC1c1ccccc1
• InChI: InChI=1S/C11H12O/c1-8(12)10-7-11(10)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3
• InChIKey: LFKRVDCVJRDOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylcyclopropyl)ethan-1-one
• IUPAC Traditional name: 1-(2-phenylcyclopropyl)ethanone
• Synonyms: 1-(2-phenylcyclopropyl)ethanone; 1-(2-phenylcyclopropyl)ethan-1-one

Database IDs

• MDL Number: MFCD01821331
• PubChem SID: 162216149
• PubChem CID: 234235

CALCULATED PROPERTIES

• Acid pKa: 19.38014
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.306899
• LogD (pH = 7.4): 2.306899
• Log P: 2.306899
• Molar Refractivity: 48.2376 cm^3
• Polarizability: 18.89258 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.934

Product Information

• Purity: 95%