2-(4-hydroxybenzoyl)benzene-1,3,5-triol

• ChemBase ID: 305001
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c1c(cc(c(c1O)C(=O)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H
• InChIKey: AOJWDTJDEGSHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxybenzoyl)benzene-1,3,5-triol
• IUPAC Traditional name: 2-(4-hydroxybenzoyl)benzene-1,3,5-triol
• Synonyms: Iriflophenone

Database IDs

• CAS Number: 52591-10-3

CALCULATED PROPERTIES

• Acid pKa: 6.9073825
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.5016985
• LogD (pH = 7.4): 2.7734728
• Log P: 3.5183375
• Molar Refractivity: 64.5571 cm^3
• Polarizability: 24.432829 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0