1-[5-(chloromethyl)-2,4-dimethoxyphenyl]ethan-1-one

• ChemBase ID: 231791
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(cc(c(cc1OC)OC)CCl)C(=O)C
• Canonical SMILES: ClCc1cc(C(=O)C)c(cc1OC)OC
• InChI: InChI=1S/C11H13ClO3/c1-7(13)9-4-8(6-12)10(14-2)5-11(9)15-3/h4-5H,6H2,1-3H3
• InChIKey: ZGZUKYICYIDQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(chloromethyl)-2,4-dimethoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-(chloromethyl)-2,4-dimethoxyphenyl]ethanone
• Synonyms: 1-(5-Chloromethyl-2,4-dimethoxy-phenyl)-ethanone

Database IDs

• CAS Number: 91427-44-0
• MDL Number: MFCD03987980
• PubChem SID: 164287701
• PubChem CID: 2432595

CALCULATED PROPERTIES

• Acid pKa: 15.773614
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8027929
• LogD (pH = 7.4): 1.8027929
• Log P: 1.8027929
• Molar Refractivity: 59.2541 cm^3
• Polarizability: 22.792583 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 97°C
• Hydrophobicity(logP): 2.391

Product Information

• Purity: 95%