N-(4-hydroxyphenyl)-3-methylbenzamide

• ChemBase ID: 251164
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(Nc1ccc(cc1)O)c1cc(ccc1)C
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H13NO2/c1-10-3-2-4-11(9-10)14(17)15-12-5-7-13(16)8-6-12/h2-9,16H,1H3,(H,15,17)
• InChIKey: SAKAFVKKYGXYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-3-methylbenzamide
• Synonyms: N-(4-hydroxyphenyl)-3-methylbenzamide

Database IDs

• MDL Number: MFCD00442498
• PubChem SID: 164307074
• PubChem CID: 836078

CALCULATED PROPERTIES

• Acid pKa: 9.438081
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.274937
• LogD (pH = 7.4): 3.2710502
• Log P: 3.2749867
• Molar Refractivity: 68.6136 cm^3
• Polarizability: 25.303596 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%