3-bromo-2-fluorobenzamide

• ChemBase ID: 99364
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: NC(=O)c1c(c(ccc1)Br)F
• Canonical SMILES: NC(=O)c1cccc(c1F)Br
• InChI: InChI=1S/C7H5BrFNO/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)
• InChIKey: UWTBFBQQCCZYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluorobenzamide
• IUPAC Traditional name: 3-bromo-2-fluorobenzamide
• Synonyms: 3-Bromo-2-fluorobenzamide

Database IDs

• CAS Number: 891353-25-2
• PubChem SID: 162085632
• PubChem CID: 44203102

CALCULATED PROPERTIES

• Acid pKa: 12.500358
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353407
• LogD (pH = 7.4): 1.7353437
• Log P: 1.7353407
• Molar Refractivity: 42.9756 cm^3
• Polarizability: 15.934467 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant