2-benzoyl-4-methoxyphenol

• ChemBase ID: 263770
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(C(=O)c2ccccc2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1ccccc1)O
• InChI: InChI=1S/C14H12O3/c1-17-11-7-8-13(15)12(9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
• InChIKey: RIFCEURUCJPMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-methoxyphenol
• IUPAC Traditional name: 2-benzoyl-4-methoxyphenol
• Synonyms: 2-benzoyl-4-methoxyphenol

Database IDs

• MDL Number: MFCD01097369
• PubChem SID: 164319680
• PubChem CID: 26881

CALCULATED PROPERTIES

• Acid pKa: 8.585932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6210084
• LogD (pH = 7.4): 3.5941322
• Log P: 3.6213622
• Molar Refractivity: 65.0776 cm^3
• Polarizability: 25.096992 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.586

Product Information

• Purity: 95%