2-benzoyl-4-methylphenol

• ChemBase ID: 75410
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O=C(c1ccccc1)c1cc(ccc1O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)c1ccccc1)O
• InChI: InChI=1S/C14H12O2/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,15H,1H3
• InChIKey: OQERFUGURPLBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-methylphenol
• IUPAC Traditional name: 2-benzoyl-4-methylphenol
• Synonyms: 2-Hydroxy-5-methylbenzophenone; 2-Hydroxy-5-methylbenzophenone; 2-羟基-5-甲基苯甲酮

Database IDs

• CAS Number: 1470-57-1
• EC Number: 216-002-1
• MDL Number: MFCD00002379
• PubChem SID: 24895600; 162040328
• PubChem CID: 73851

CALCULATED PROPERTIES

• Acid pKa: 8.516105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2920394
• LogD (pH = 7.4): 4.26065
• Log P: 4.2924547
• Molar Refractivity: 63.6556 cm^3
• Polarizability: 24.358519 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85 °C(lit.); 83-85°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: HOC6H3(CH3)COC6H5

DETAILS

Sigma Aldrich - H38608

Packaging
5 g in glass bottle