2-bromo-5-fluorobenzamide

• ChemBase ID: 98653
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: NC(=O)c1c(ccc(c1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N)Br
• InChI: InChI=1S/C7H5BrFNO/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H2,10,11)
• InChIKey: OCKACIBALIJPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094322
• PubChem SID: 162085039
• PubChem CID: 2778464

CALCULATED PROPERTIES

• Acid pKa: 12.601898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353407
• LogD (pH = 7.4): 1.7353431
• Log P: 1.7353407
• Molar Refractivity: 42.9756 cm^3
• Polarizability: 15.929355 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.911

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%