3-(3-chlorophenyl)cyclobutan-1-one

• ChemBase ID: 259653
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: C1(c2cc(Cl)ccc2)CC(=O)C1
• Canonical SMILES: O=C1CC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H9ClO/c11-9-3-1-2-7(4-9)8-5-10(12)6-8/h1-4,8H,5-6H2
• InChIKey: MPIYPDUURJOKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11848452
• PubChem SID: 164315563
• PubChem CID: 58227858

CALCULATED PROPERTIES

• Acid pKa: 19.372396
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6239247
• LogD (pH = 7.4): 2.6239247
• Log P: 2.6239247
• Molar Refractivity: 48.4938 cm^3
• Polarizability: 18.898336 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.018

Product Information

• Purity: 95%