4-formyl-N-methylbenzamide

• ChemBase ID: 254679
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=O)(c1ccc(C=O)cc1)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C9H9NO2/c1-10-9(12)8-4-2-7(6-11)3-5-8/h2-6H,1H3,(H,10,12)
• InChIKey: PUQLPZUXDZETND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-N-methylbenzamide
• IUPAC Traditional name: 4-formyl-N-methylbenzamide
• Synonyms: 4-formyl-N-methylbenzamide

Database IDs

• MDL Number: MFCD09759030
• PubChem SID: 164310589
• PubChem CID: 10487212

CALCULATED PROPERTIES

• Acid pKa: 14.339881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7600644
• LogD (pH = 7.4): 0.7600645
• Log P: 0.76006454
• Molar Refractivity: 46.6171 cm^3
• Polarizability: 16.902729 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%