1-(4-chlorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 41498
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1ccc(cc1)Cl)CO
• Canonical SMILES: OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2
• InChIKey: DMDCUPKBRHFLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-hydroxyethanone
• Synonyms: 1-(4-chlorophenyl)-2-hydroxyethan-1-one; 1-(4-Chlorophenyl)-2-hydroxy-1-ethanone

Database IDs

• CAS Number: 27993-56-2
• MDL Number: MFCD01570063
• PubChem SID: 162046261
• PubChem CID: 587085

CALCULATED PROPERTIES

• Acid pKa: 13.784067
• 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: 16.581244 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C; 127 - 129 °C; 127-129°C
• Hydrophobicity(logP): 1.529

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%