N-(3-formylphenyl)-4-methylbenzamide

• ChemBase ID: 230710
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: C(=O)(Nc1cc(C=O)ccc1)c1ccc(cc1)C
• Canonical SMILES: O=Cc1cccc(c1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H13NO2/c1-11-5-7-13(8-6-11)15(18)16-14-4-2-3-12(9-14)10-17/h2-10H,1H3,(H,16,18)
• InChIKey: AIPICUWLSCQEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-formylphenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(3-formylphenyl)-4-methylbenzamide
• Synonyms: N-(3-Formyl-phenyl)-4-methyl-benzamide

Database IDs

• MDL Number: MFCD03658056
• PubChem SID: 164286620
• PubChem CID: 2339361

CALCULATED PROPERTIES

• Acid pKa: 11.148214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2910535
• LogD (pH = 7.4): 3.2909806
• Log P: 3.2910542
• Molar Refractivity: 73.2167 cm^3
• Polarizability: 26.594137 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%