4-(4-chlorobenzoyl)phenol

• ChemBase ID: 70576
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: C(=O)(c1ccc(cc1)O)c1ccc(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H
• InChIKey: RUETVLNXAGWCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzoyl)phenol
• IUPAC Traditional name: 4-(4-chlorobenzoyl)phenol
• Synonyms: (4-Chlorophenyl)(4-hydroxyphenyl)methanone; (4-Chlorophenyl)(4-hydroxyphenyl)methanone; 4-(4-chlorobenzoyl)phenol; 4-Chloro-4'-hydroxybenzophenone; 4-Chloro-4'-hydroxybenzophenone; 4-Chloro-4'-hydroxybenzophenone 98%; 4-氯-4'-羟基苯甲酮

Database IDs

• CAS Number: 42019-78-3
• EC Number: 255-627-4
• MDL Number: MFCD00002357
• Beilstein Number: 2049956
• PubChem SID: 162036291
• PubChem CID: 123504

CALCULATED PROPERTIES

• Acid pKa: 7.846643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7311404
• LogD (pH = 7.4): 3.601333
• Log P: 3.7330782
• Molar Refractivity: 63.4192 cm^3
• Polarizability: 24.444246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Tan Solid
• Melting Point: 175-178°C; 177-182°C; 179-181°C
• Boiling Point: 256-257°C/13mm

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - C366700

The impurity of Fenofibric acid (42017-89-0), the active metabolite of fenofibrate which increases Apolipoprotein A-I–Mediated High-Density Lipoprotein Biogenesis by enhancing transcription of ATP-Binding cassette transporter A1 gene in a liver X receptor

REFERENCES

• Barter, P.J.: Arterioscler. Thromb. Vasc. Biol., 25, 1095 (2005)