cyclopropyl(4-fluoro-3-methylphenyl)methanone

• ChemBase ID: 244328
• Molecular Formular: C11H11FO
• Molecular Mass: 178.2028432
• Monoisotopic Mass: 178.07939319
• SMILES: C(=O)(C1CC1)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)C1CC1
• InChI: InChI=1S/C11H11FO/c1-7-6-9(4-5-10(7)12)11(13)8-2-3-8/h4-6,8H,2-3H2,1H3
• InChIKey: BFVZXCYLWBLSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-fluoro-3-methylphenyl)methanone
• IUPAC Traditional name: cyclopropyl(4-fluoro-3-methylphenyl)methanone
• Synonyms: cyclopropyl(4-fluoro-3-methylphenyl)methanone

Database IDs

• MDL Number: MFCD09889411
• PubChem SID: 164300238
• PubChem CID: 24259920

CALCULATED PROPERTIES

• Acid pKa: 17.941738
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9668128
• LogD (pH = 7.4): 2.9668128
• Log P: 2.9668128
• Molar Refractivity: 49.1176 cm^3
• Polarizability: 18.441793 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.883

Product Information

• Purity: 95%