3-formylbenzamide

• ChemBase ID: 269355
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(=O)(c1cc(C=O)ccc1)N
• Canonical SMILES: O=Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H7NO2/c9-8(11)7-3-1-2-6(4-7)5-10/h1-5H,(H2,9,11)
• InChIKey: AYYCJLDODRZCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylbenzamide
• IUPAC Traditional name: 3-formylbenzamide
• Synonyms: 3-formylbenzamide

Database IDs

• MDL Number: MFCD09758970
• PubChem SID: 164325265
• PubChem CID: 10630670

CALCULATED PROPERTIES

• Acid pKa: 14.034626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5363884
• LogD (pH = 7.4): 0.5363885
• Log P: 0.53638846
• Molar Refractivity: 41.7204 cm^3
• Polarizability: 15.067665 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.497

Product Information

• Purity: 95%