1-(3,4-dichloro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 268720
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1(c(ccc(c1Cl)Cl)C(=O)C)O
• Canonical SMILES: CC(=O)c1ccc(c(c1O)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-4(11)5-2-3-6(9)7(10)8(5)12/h2-3,12H,1H3
• InChIKey: IAPWSRGXLFGVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichloro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dichloro-2-hydroxyphenyl)ethanone
• Synonyms: 1-(3,4-dichloro-2-hydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD16817427
• PubChem SID: 164324630
• PubChem CID: 14175772

CALCULATED PROPERTIES

• Acid pKa: 8.028577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0841448
• LogD (pH = 7.4): 2.9945931
• Log P: 3.0854173
• Molar Refractivity: 48.0513 cm^3
• Polarizability: 18.558285 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%