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

• ChemBase ID: 289602
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: CCC(=O)c1ccccc1Cl
• Canonical SMILES: CCC(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H9ClO/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
• InChIKey: BTSCBJDORATYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)propan-1-one
• Synonyms: 1-(2-Chlorophenyl)propan-1-one; 1-(2-Chloro-phenyl)-propan-1-one

Database IDs

• CAS Number: 6323-18-8
• PubChem SID: 180675133
• PubChem CID: 95743

CALCULATED PROPERTIES

• Acid pKa: 16.186562
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8354738
• LogD (pH = 7.4): 2.8354738
• Log P: 2.8354738
• Molar Refractivity: 45.8925 cm^3
• Polarizability: 17.781569 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%