1-(3-chloro-4-methoxyphenyl)-2-hydroxyethan-1-one

• ChemBase ID: 253516
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(cc(c(cc1)OC)Cl)C(=O)CO
• Canonical SMILES: OCC(=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C9H9ClO3/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4,11H,5H2,1H3
• InChIKey: OEGWXGIQCWTOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-2-hydroxyethanone
• Synonyms: 1-(3-chloro-4-methoxyphenyl)-2-hydroxyethanone

Database IDs

• MDL Number: MFCD08442175
• PubChem SID: 164309426
• PubChem CID: 16227868

CALCULATED PROPERTIES

• Acid pKa: 13.798457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1600187
• LogD (pH = 7.4): 1.1600186
• Log P: 1.1600187
• Molar Refractivity: 49.431 cm^3
• Polarizability: 19.147738 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.485

Product Information

• Purity: 95%