4-(4-hydroxybenzoyl)benzene-1,2,3-triol

• ChemBase ID: 88599
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: O=C(c1ccc(cc1)O)c1c(c(c(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccc(c(c1O)O)O
• InChI: InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H
• InChIKey: ZRDYULMDEGRWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxybenzoyl)benzene-1,2,3-triol
• IUPAC Traditional name: 4-(4-hydroxybenzoyl)benzene-1,2,3-triol
• Synonyms: (4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone; 2,3,4,4'-Tetrahydroxybenzophenone; (4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone

Database IDs

• CAS Number: 31127-54-5
• MDL Number: MFCD00083097
• PubChem SID: 162075521
• PubChem CID: 919792

CALCULATED PROPERTIES

• Acid pKa: 7.5457225
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.8644652
• LogD (pH = 7.4): 2.605312
• Log P: 2.8683376
• Molar Refractivity: 64.5571 cm^3
• Polarizability: 24.43406 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%