1-(2-chlorophenyl)propan-2-one

• ChemBase ID: 81241
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O=C(Cc1ccccc1Cl)C
• Canonical SMILES: CC(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C9H9ClO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
• InChIKey: LWGNDIMNCPMZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)propan-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)propan-2-one
• Synonyms: 1-(2-Chlorophenyl)-2-propanone; 2-Chlorophenylacetone; 1-(2-chlorophenyl)acetone; 1-(2-chlorophenyl)propan-2-one; 2-氯苯基乙酮

Database IDs

• CAS Number: 6305-95-9
• EC Number: 000-000-0
• MDL Number: MFCD00045175
• Beilstein Number: 2043542
• PubChem SID: 162068360
• PubChem CID: 229355

CALCULATED PROPERTIES

• Acid pKa: 14.758429
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5446644
• LogD (pH = 7.4): 2.5446644
• Log P: 2.5446644
• Molar Refractivity: 45.7215 cm^3
• Polarizability: 17.786575 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-103°C/3mm
• Refractive Index: 1.5360
• Hydrophobicity(logP): 2.143

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 96%