3-(2-chlorophenyl)-1-phenylpropan-1-one

• ChemBase ID: 276808
• Molecular Formular: C15H13ClO
• Molecular Mass: 244.71612
• Monoisotopic Mass: 244.06549272
• SMILES: C(=O)(CCc1c(Cl)cccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCc1ccccc1Cl
• InChI: InChI=1S/C15H13ClO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-9H,10-11H2
• InChIKey: MGZQKFWHPLAJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-phenylpropan-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-phenylpropan-1-one
• Synonyms: 3-(2-chlorophenyl)-1-phenylpropan-1-one

Database IDs

• MDL Number: MFCD11655128
• PubChem SID: 164332718
• PubChem CID: 12168703

CALCULATED PROPERTIES

• Acid pKa: 16.373611
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4138465
• LogD (pH = 7.4): 4.4138465
• Log P: 4.4138465
• Molar Refractivity: 70.5885 cm^3
• Polarizability: 27.367039 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 4.391

Product Information

• Purity: 95%