5-methoxy-2-(4-methylbenzoyl)phenol

• ChemBase ID: 123352
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(C(=O)c2ccc(cc2)C)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3
• InChIKey: MJVGBKJNTFCUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(4-methylbenzoyl)phenol
• IUPAC Traditional name: mexenone
• Synonyms: (2-hydroxy-4-methoxyphenyl)(p-tolyl)methanone; Mexenone; 2-Hydroxy-4-methoxy-4'-methylbenzophenone; 2-羟基-4-甲氧基-4'-甲基二苯甲酮

Database IDs

• CAS Number: 1641-17-4
• EC Number: 216-688-2
• MDL Number: MFCD00017172
• Beilstein Number: 1972646
• Merck Index: 146167
• PubChem SID: 162217705
• PubChem CID: 71645

CALCULATED PROPERTIES

• Acid pKa: 7.0760164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.123494
• LogD (pH = 7.4): 3.6491833
• Log P: 4.1347837
• Molar Refractivity: 70.1188 cm^3
• Polarizability: 26.862444 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%