4-formamidobenzoic acid

• ChemBase ID: 169355
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1c(ccc(c1)C(=O)O)NC=O
• Canonical SMILES: O=CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H7NO3/c10-5-9-7-3-1-6(2-4-7)8(11)12/h1-5H,(H,9,10)(H,11,12)
• InChIKey: ZBCGPWAZRMLTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formamidobenzoic acid
• IUPAC Traditional name: 4-formamidobenzoic acid
• Synonyms: 4-(Formylamino)benzoic Acid; p-Formamidobenzoic Acid; NSC 30096; 4-Formamido Benzoic Acid; 4-formamidobenzoic acid

Database IDs

• CAS Number: 28533-43-9
• MDL Number: MFCD00021026
• PubChem SID: 162263487
• PubChem CID: 232524

CALCULATED PROPERTIES

• Acid pKa: 4.164663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5323438
• LogD (pH = 7.4): -2.237346
• Log P: 0.8198404
• Molar Refractivity: 43.6867 cm^3
• Polarizability: 15.746961 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%