1-[3-(chloromethyl)-4-methoxyphenyl]ethan-1-one

• ChemBase ID: 80901
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: O=C(c1ccc(c(c1)CCl)OC)C
• Canonical SMILES: ClCc1cc(ccc1OC)C(=O)C
• InChI: InChI=1S/C10H11ClO2/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5H,6H2,1-2H3
• InChIKey: BNLRVFJSVGTTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)-4-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone
• Synonyms: 1-[3-(chloromethyl)-4-methoxyphenyl]ethan-1-one; 1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one; 3'-(Chloromethyl)-4'-methoxyacetophenone; 1-(3-(ChloroMethyl)-4-Methoxyphenyl)ethanone; 5-Acetyl-2-methoxybenzyl chloride

Database IDs

• CAS Number: 62581-82-2
• MDL Number: MFCD00045267
• PubChem SID: 162068020
• PubChem CID: 2776723

CALCULATED PROPERTIES

• Acid pKa: 16.242847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9604641
• LogD (pH = 7.4): 1.9604641
• Log P: 1.9604641
• Molar Refractivity: 52.7909 cm^3
• Polarizability: 20.24888 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 97%