2-bromo-5-fluoro-N-methylbenzamide

• ChemBase ID: 99858
• Molecular Formular: C8H7BrFNO
• Molecular Mass: 232.0496832
• Monoisotopic Mass: 230.96950407
• SMILES: O=C(c1cc(ccc1Br)F)NC
• Canonical SMILES: CNC(=O)c1cc(F)ccc1Br
• InChI: InChI=1S/C8H7BrFNO/c1-11-8(12)6-4-5(10)2-3-7(6)9/h2-4H,1H3,(H,11,12)
• InChIKey: HITYBKUDPXVEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-N-methylbenzamide
• IUPAC Traditional name: 2-bromo-5-fluoro-N-methylbenzamide
• Synonyms: 2-Bromo-5-fluoro-N-methylbenzamide 98%

Database IDs

• CAS Number: 171426-13-4
• MDL Number: MFCD09475889
• PubChem SID: 162086105
• PubChem CID: 21839790

CALCULATED PROPERTIES

• Acid pKa: 12.909611
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9590167
• LogD (pH = 7.4): 1.9590155
• Log P: 1.9590167
• Molar Refractivity: 47.8723 cm^3
• Polarizability: 17.7121 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant