5-bromo-2-fluorobenzamide

• ChemBase ID: 99694
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: NC(=O)c1c(ccc(c1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C7H5BrFNO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: MAGQVUXQRXLNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluorobenzamide
• IUPAC Traditional name: 5-bromo-2-fluorobenzamide
• Synonyms: 5-Bromo-2-fluorobenzamide

Database IDs

• MDL Number: MFCD03094430
• PubChem SID: 162085951
• PubChem CID: 2778901

CALCULATED PROPERTIES

• Acid pKa: 12.483072
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353407
• LogD (pH = 7.4): 1.7353438
• Log P: 1.7353407
• Molar Refractivity: 42.9756 cm^3
• Polarizability: 15.928072 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant