1-[3-(chloromethyl)phenyl]ethan-1-one

• ChemBase ID: 294395
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: CC(=O)c1cccc(CCl)c1
• Canonical SMILES: ClCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H9ClO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3
• InChIKey: COWCOTXRROPSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(chloromethyl)phenyl]ethanone
• Synonyms: 1-(3-(Chloromethyl)phenyl)ethanone

Database IDs

• CAS Number: 41908-12-7
• PubChem SID: 180679926
• PubChem CID: 23439839

CALCULATED PROPERTIES

• Acid pKa: 16.060396
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1181355
• LogD (pH = 7.4): 2.1181355
• Log P: 2.1181355
• Molar Refractivity: 46.3277 cm^3
• Polarizability: 17.716204 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%