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

• ChemBase ID: 797858
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(C)c1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)C(=O)C
• InChI: InChI=1S/C9H9ClO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,1-2H3
• InChIKey: CPHAKIQSOMATHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-4-methoxyphenyl)ethanone
• Synonyms: 1-(2-Chloro-4-methoxy-phenyl)-ethanone

Database IDs

• CAS Number: 41068-36-4

CALCULATED PROPERTIES

• Acid pKa: 15.791847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9772668
• LogD (pH = 7.4): 1.9772668
• Log P: 1.9772668
• Molar Refractivity: 47.7288 cm^3
• Polarizability: 18.482635 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%