4-benzoylbenzene-1,3-diol

• ChemBase ID: 80524
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: O=C(c1ccc(cc1O)O)c1ccccc1
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
• InChIKey: ZXDDPOHVAMWLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylbenzene-1,3-diol
• IUPAC Traditional name: benzophenone-1
• Synonyms: (2,4-dihydroxyphenyl)(phenyl)methanone; DHB; 2,4-Dihydroxybenzophenone; 2,4-Dihydroxybenzophenone; 2,4-二羟二苯甲酮; 2,4-二羟基苯甲酮

Database IDs

• CAS Number: 131-56-6
• EC Number: 205-029-4
• MDL Number: MFCD00002277
• Beilstein Number: 1311566
• Merck Index: 141106
• PubChem SID: 24863420; 24847708; 162067644
• PubChem CID: 8572

CALCULATED PROPERTIES

• Acid pKa: 7.085265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4644053
• LogD (pH = 7.4): 2.9821281
• Log P: 3.4754682
• Molar Refractivity: 60.5953 cm^3
• Polarizability: 23.182945 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C; 144.5-147 °C(lit.); 144-147°C; 144-147°C
• Boiling Point: 194°C/1mm
• Flash Point: 125°C(257°F)
• Density: 1.320

Safety Information

• Storage Warning: Irritant
• RTECS: DJ0700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥99.0% (NT); 98%; 99%
• Grade: purum
• Linear Formula: (HO)2C6H3COC6H5

DETAILS

MP Biomedicals - 02157742

Light yellow powder.

Sigma Aldrich - 126217

Packaging
100 g in poly bottle