4-benzoylbenzene-1,2-diol

• ChemBase ID: 139293
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c1ccc(cc1)C(=O)c1ccc(c(c1)O)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)O)c1ccccc1
• InChI: InChI=1S/C13H10O3/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,14-15H
• InChIKey: ARWCZKJISXFBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylbenzene-1,2-diol
• IUPAC Traditional name: 4-benzoylbenzene-1,2-diol
• Synonyms: (3,4-Dihydroxyphenyl)(phenyl)methanone; 3,4-Dihydroxybenzophenone; 3,4-二羟基二苯甲酮; 3,4-二羟基苯甲酮

Database IDs

• CAS Number: 10425-11-3
• MDL Number: MFCD00477203
• PubChem SID: 162233541; 24881014
• PubChem CID: 165870

CALCULATED PROPERTIES

• Acid pKa: 7.9551105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.823959
• LogD (pH = 7.4): 2.7196279
• Log P: 2.8254683
• Molar Refractivity: 60.5953 cm^3
• Polarizability: 23.182793 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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: 95+%; 97%; 98%
• Linear Formula: (HO)2C6H3COC6H5

DETAILS

Sigma Aldrich - 579815

Packaging
5, 25 g in glass bottle