3-amino-4-fluorobenzamide

• ChemBase ID: 258668
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: C(=O)(c1cc(c(cc1)F)N)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)N)F
• InChI: InChI=1S/C7H7FN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)
• InChIKey: YTQWZYHHAPTFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluorobenzamide
• IUPAC Traditional name: 3-amino-4-fluorobenzamide
• Synonyms: 3-amino-4-fluorobenzamide

Database IDs

• CAS Number: 943743-25-7
• MDL Number: MFCD09728800
• PubChem SID: 164314578
• PubChem CID: 16782100

CALCULATED PROPERTIES

• Acid pKa: 14.455378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.13763358
• LogD (pH = 7.4): 0.13766177
• Log P: 0.1376621
• Molar Refractivity: 40.0532 cm^3
• Polarizability: 14.04862 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): -0.041

Product Information

• Purity: 95%; 98%