4-(4-hydroxybenzoyl)benzene-1,3-diol

• ChemBase ID: 121825
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: c1(C(=O)c2ccc(cc2)O)c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H
• InChIKey: OKJFKPFBSPZTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxybenzoyl)benzene-1,3-diol
• IUPAC Traditional name: 4-(4-hydroxybenzoyl)benzene-1,3-diol
• Synonyms: (2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone; 2,4,4′-Trihydroxybenzophenone; 2,4,4′-三羟基二苯甲酮

Database IDs

• CAS Number: 1470-79-7
• EC Number: 216-004-2
• MDL Number: MFCD00002356
• PubChem SID: 24900388; 162216178
• PubChem CID: 73852

CALCULATED PROPERTIES

• Acid pKa: 7.481084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1674097
• LogD (pH = 7.4): 2.8721282
• Log P: 3.171903
• Molar Refractivity: 62.5762 cm^3
• Polarizability: 23.796719 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-198 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: (HO)2C6H3COC6H4OH

DETAILS

Sigma Aldrich - T65706

Packaging
1 g in glass bottle