4-(4-hydroxybenzoyl)phenol

• ChemBase ID: 5276
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c1cc(ccc1O)C(=O)c1ccc(cc1)O
• Canonical SMILES: O=C(c1ccc(cc1)O)c1ccc(cc1)O
• InChI: InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
• InChIKey: RXNYJUSEXLAVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxybenzoyl)phenol
• IUPAC Traditional name: 4-(4-hydroxybenzoyl)phenol; 4,4'-dihydroxybenzophenone
• Synonyms: Bis(4-hydroxyphenyl)methanone; 4,4'-Dihydroxy-benzophenone; 4,4'-Dihydroxydiphenyl Ketone; NSC 2831; Bis(4-hydroxy)benzophenone; Benzophenone, 4,4’dihydroxy-(7Cl,8Cl); 4,4’-dihydroxydiphenyl ketone; Bis(4-hydroxyphenyl) ketone; HBP; HBP (ketone); NSC; bis(4-hydroxyphenyl)methanone; 4,4'-Dihydroxybenzophenone; 4,4′-Dihydroxybenzophenone; 4,4'-Dihydroxybenzophenone; 4,4′-二羟二苯甲酮; 4,4'-二羟基苯甲酮

Database IDs

• CAS Number: 611-99-4
• EC Number: 210-288-1
• MDL Number: MFCD00002358
• Beilstein Number: 1874572
• PubChem SID: 24893354; 160968705; 99444106; 24863422
• PubChem CID: 69150
• CHEMBL: 194859
• Chemspider ID: 62365
• DrugBank ID: DB07635
• KEGG ID: C14220
• Wikipedia Title: 4,4'-Dihydroxybenzophenone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.550018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8216317
• LogD (pH = 7.4): 2.5647168
• Log P: 2.8254683
• Molar Refractivity: 60.5953 cm^3
• Polarizability: 23.180384 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.77
• LOG S: -3.05
• Solubility (Water): 1.90e-01 g/l

PROPERTIES

Physical Property

• Solubility: 0.45 g/L in water
• Apperance: Off white/yellow solid
• Melting Point: 213-215 °C(lit.); 213–215 °C; 219-222 °C; 221-225°C
• Boiling Point: 213°C; 444.8 °C @760mmHg
• Flash Point: 237 °C
• Density: 1.302g/cm3

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• RTECS: DJ0880000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥95% (HPLC); 95+%; 97%; 98%; 98+%; 99%
• Grade: technical
• Linear Formula: (HOC6H4)2CO

DETAILS

MP Biomedicals - 05207651

MP Biomedicals Rare Chemical collection

DrugBank - DB07635

Drug information: experimental

Sigma Aldrich - D110507

Packaging
25 g in poly bottle
5 g in glass bottle