4-benzoylbenzene-1,2,3-triol

• ChemBase ID: 151646
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: c1ccc(cc1)C(=O)c1ccc(c(c1O)O)O
• Canonical SMILES: O=C(c1ccc(c(c1O)O)O)c1ccccc1
• InChI: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
• InChIKey: HTQNYBBTZSBWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylbenzene-1,2,3-triol
• IUPAC Traditional name: 4-benzoylbenzene-1,2,3-triol
• Synonyms: Phenyl(2,3,4-trihydroxyphenyl)methanone; 2,3,4-Trihydroxybenzophenone; 2,3,4-三羟基苯并苯酮; 2,3,4-三羟基二苯甲酮

Database IDs

• CAS Number: 1143-72-2
• EC Number: 214-540-1
• MDL Number: MFCD00009996
• Beilstein Number: 2697065
• PubChem SID: 162245796; 24855761
• PubChem CID: 70837

CALCULATED PROPERTIES

• Acid pKa: 7.3246813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1654987
• LogD (pH = 7.4): 2.828311
• Log P: 3.171903
• Molar Refractivity: 62.5762 cm^3
• Polarizability: 23.800821 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141 °C(lit.); 140-142°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (HO)3C6H2COC6H5

DETAILS

Sigma Aldrich - 260576

Packaging
25 g in glass bottle