1-(2-chlorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 242262
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1(C(=O)CO)c(Cl)cccc1
• Canonical SMILES: OCC(=O)c1ccccc1Cl
• InChI: InChI=1S/C8H7ClO2/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,10H,5H2
• InChIKey: NJGXCDVXXRSHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-hydroxyethanone
• Synonyms: 1-(2-chlorophenyl)-2-hydroxyethan-1-one

Database IDs

• MDL Number: MFCD16165832
• PubChem SID: 164298172
• PubChem CID: 14913220

CALCULATED PROPERTIES

• Acid pKa: 13.715746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.31769
• LogD (pH = 7.4): 1.3176898
• Log P: 1.31769
• Molar Refractivity: 42.9678 cm^3
• Polarizability: 16.593061 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%