4-(2,4-dihydroxybenzoyl)benzene-1,3-diol

• ChemBase ID: 85694
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: O=C(c1c(cc(cc1)O)O)c1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
• InChIKey: WXNRYSGJLQFHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dihydroxybenzoyl)benzene-1,3-diol
• IUPAC Traditional name: 4-(2,4-dihydroxybenzoyl)benzene-1,3-diol
• Synonyms: 2,2′,4,4′-Tetrahydroxybenzophenone; 2,2',4,4'-Tetrahydroxybenzophenone; di(2,4-dihydroxyphenyl)methanone; bis(2,4-dihydroxyphenyl)methanone; 2,2′,4,4′-四羟基二苯甲酮; 2,2',4,4'-四羟基苯并苯酮

Database IDs

• CAS Number: 131-55-5
• EC Number: 205-028-9
• MDL Number: MFCD00002278
• Beilstein Number: 1914746
• PubChem SID: 162072810; 24899983
• PubChem CID: 8571

CALCULATED PROPERTIES

• Acid pKa: 6.7518244
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.494552
• LogD (pH = 7.4): 2.5086257
• Log P: 3.5183375
• Molar Refractivity: 64.5571 cm^3
• Polarizability: 24.432508 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200 °C(lit.); 198-203°C
• Density: 1.216

Safety Information

• RTECS: DJ1892000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: [(HO)2C6H3]2CO
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - T16403

Packaging
25, 100 g in poly bottle