5-amino-2-fluorobenzamide

• ChemBase ID: 98200
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: NC(=O)c1c(ccc(c1)N)F
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C7H7FN2O/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H2,10,11)
• InChIKey: DGQLTQZWCJJIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-fluorobenzamide
• IUPAC Traditional name: 5-amino-2-fluorobenzamide
• Synonyms: 5-Amino-2-fluorobenzamide

Database IDs

• CAS Number: 518057-72-2
• MDL Number: MFCD03094256
• PubChem SID: 162084653
• PubChem CID: 2778899

CALCULATED PROPERTIES

• Acid pKa: 12.913078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1367666
• LogD (pH = 7.4): 0.137652
• Log P: 0.1376621
• Molar Refractivity: 40.0532 cm^3
• Polarizability: 14.049423 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.508

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%