2-bromo-6-fluorobenzamide

• ChemBase ID: 93755
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: Brc1c(c(ccc1)F)C(=O)N
• Canonical SMILES: NC(=O)c1c(F)cccc1Br
• InChI: InChI=1S/C7H5BrFNO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: ISOBQSJJWXAPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluorobenzamide
• IUPAC Traditional name: 2-fluoro-6-bromobenzamide
• Synonyms: 2-Bromo-6-fluorobenzamide

Database IDs

• MDL Number: MFCD07368694
• PubChem SID: 162080421
• PubChem CID: 86278

CALCULATED PROPERTIES

• Acid pKa: 11.746112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353408
• LogD (pH = 7.4): 1.7353581
• Log P: 1.7353407
• Molar Refractivity: 42.9756 cm^3
• Polarizability: 15.930832 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant/Light Sensitive