4-formylbenzamide

• ChemBase ID: 59399
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(=O)(c1ccc(C=O)cc1)N
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C8H7NO2/c9-8(11)7-3-1-6(5-10)2-4-7/h1-5H,(H2,9,11)
• InChIKey: QWDCXCRLPNMJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylbenzamide
• IUPAC Traditional name: 4-formylbenzamide
• Synonyms: 4-Formylbenzamide

Database IDs

• CAS Number: 6051-41-8
• MDL Number: MFCD11099396
• PubChem SID: 162064162
• PubChem CID: 11744790

CALCULATED PROPERTIES

• Acid pKa: 13.974936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53638804
• LogD (pH = 7.4): 0.5363886
• Log P: 0.53638846
• Molar Refractivity: 41.7204 cm^3
• Polarizability: 15.068062 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.497

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%