2-chloro-1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one

• ChemBase ID: 123555
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(c(ccc(c1C)O)C(=O)CCl)O
• Canonical SMILES: ClCC(=O)c1ccc(c(c1O)C)O
• InChI: InChI=1S/C9H9ClO3/c1-5-7(11)3-2-6(9(5)13)8(12)4-10/h2-3,11,13H,4H2,1H3
• InChIKey: ZRZLXGQTJQSYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4-dihydroxy-3-methylphenyl)ethanone
• Synonyms: 2-chloro-1-(2,4-dihydroxy-3-methylphenyl)ethanone

Database IDs

• PubChem SID: 162217908
• PubChem CID: 291670

CALCULATED PROPERTIES

• Acid pKa: 8.264489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6237864
• LogD (pH = 7.4): 2.5692866
• Log P: 2.624528
• Molar Refractivity: 50.217 cm^3
• Polarizability: 18.933563 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true