2-benzoylphenol

• ChemBase ID: 10724
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: O=C(c1ccccc1O)c1ccccc1
• Canonical SMILES: Oc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H
• InChIKey: HJIAMFHSAAEUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoylphenol
• IUPAC Traditional name: O-hydroxybenzophenone
• Synonyms: 2-Hydroxybenzophenone; o-HYDROXYBENZOPHENONE; 2-Hydroxybenzophenone; 2-羟基二苯甲酮; 2-羟基苯并苯酮

Database IDs

• CAS Number: 117-99-7
• EC Number: 204-226-2
• MDL Number: MFCD00002216
• Beilstein Number: 1638174
• PubChem SID: 160974031; 24846597
• PubChem CID: 8348

CALCULATED PROPERTIES

• Acid pKa: 7.1638117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7697837
• LogD (pH = 7.4): 3.3493965
• Log P: 3.7790334
• Molar Refractivity: 58.6144 cm^3
• Polarizability: 22.592813 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39 °C(lit.); 38-40°C; 38-40°C
• Boiling Point: 171-173 °C/12 mmHg(lit.); 171-173°C/12mm; 171-173°C/12mm
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: HOC6H4COC6H5

DETAILS

MP Biomedicals - 05210570

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103160

Packaging
5, 25 g in poly bottle