2-chloro-1-(4-methylphenyl)ethan-1-one

• ChemBase ID: 231107
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: C(=O)(c1ccc(cc1)C)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H9ClO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: HGLJRZYKFVJSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-methylphenyl)ethanone
• Synonyms: 2-Chloro-1-p-tolyl-ethanone

Database IDs

• CAS Number: 4209-24-9
• MDL Number: MFCD00972094
• PubChem SID: 164287017
• PubChem CID: 237805

CALCULATED PROPERTIES

• Acid pKa: 15.512155
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5816586
• LogD (pH = 7.4): 2.5816586
• Log P: 2.5816586
• Molar Refractivity: 46.2552 cm^3
• Polarizability: 17.644777 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 57°C
• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%