4-(4-methylbenzoyl)benzene-1,2-diol

• ChemBase ID: 165833
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(c(ccc(c1)C(=O)c1ccc(cc1)C)O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C14H12O3/c1-9-2-4-10(5-3-9)14(17)11-6-7-12(15)13(16)8-11/h2-8,15-16H,1H3
• InChIKey: YNUSEKORCRKLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylbenzoyl)benzene-1,2-diol
• IUPAC Traditional name: 4-(4-methylbenzoyl)benzene-1,2-diol
• Synonyms: (3,4-Dihydroxyphenyl)(4-methylphenyl)methanone; Denitro Tolcapone

Database IDs

• PubChem SID: 162259966
• PubChem CID: 23509269

CALCULATED PROPERTIES

• Acid pKa: 7.9574423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3373885
• LogD (pH = 7.4): 3.233551
• Log P: 3.3388896
• Molar Refractivity: 65.6365 cm^3
• Polarizability: 24.94737 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231475

An impurity of Tolcapone (T535250).