4-benzoylphenol

• ChemBase ID: 89442
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: O=C(c1ccccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H
• InChIKey: NPFYZDNDJHZQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylphenol
• IUPAC Traditional name: 4-hydroxybenzophenone
• Synonyms: 4-Hydroxybenzophenone; P-HYDROXYBENZOPHENONE; 4-Benzoylphenol; NSC 1887; p-Benzoylphenol; p-Hydroxybenzophenonfe; 4-Hydroxybenzophenone; (4-Hydroxyphenyl)phenyl-methanone; 1-(4-Hydroxyphenyl)-1-phenylmethanone; (4-Hydroxyphenyl)(phenyl)methanone; 4-Hydroxybenzophenone 98%; 4-羟基二苯甲酮; 4-羟基苯甲酮

Database IDs

• CAS Number: 1137-42-4
• EC Number: 214-507-1
• MDL Number: MFCD00002355
• Beilstein Number: 777776
• PubChem SID: 162076322; 24895497; 24879002
• PubChem CID: 14347

CALCULATED PROPERTIES

• Acid pKa: 7.846549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1270952
• LogD (pH = 7.4): 2.997264
• Log P: 3.1290336
• Molar Refractivity: 58.6144 cm^3
• Polarizability: 22.590607 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Tan Solid
• Melting Point: 131-133°C; 132-134 °C; 132-135 °C(lit.); 132-135°C; 134-136°C
• Boiling Point: 260-262°C/24mm

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: PC4959775
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 是
• 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

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥99.0% (HPLC); 97%; 98%
• Grade: purum
• Linear Formula: HOC6H4COC6H5

DETAILS

MP Biomedicals - 05210634

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H20202

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - H829305

Metabolite of benzophenone.

REFERENCES

• Stocklinski, A. et al. Life Sciences 26, 365(1980)