1-(3,4-dichlorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 40932
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1(cc(c(cc1)Cl)Cl)C(=O)CO
• Canonical SMILES: OCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,11H,4H2
• InChIKey: VEQBTDISCZJNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2-hydroxyethanone
• Synonyms: 1-(3,4-Dichlorophenyl)-2-hydroxy-1-ethanone

Database IDs

• CAS Number: 113337-38-5
• MDL Number: MFCD07698585
• PubChem SID: 162045695
• PubChem CID: 7062193

CALCULATED PROPERTIES

• Acid pKa: 13.766646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9217347
• LogD (pH = 7.4): 1.9217345
• Log P: 1.9217347
• Molar Refractivity: 47.7726 cm^3
• Polarizability: 18.549417 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%