2-bromo-4-fluorobenzamide

• ChemBase ID: 266753
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: c1(c(cc(cc1)F)Br)C(=O)N
• Canonical SMILES: Fc1ccc(c(c1)Br)C(=O)N
• InChI: InChI=1S/C7H5BrFNO/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H2,10,11)
• InChIKey: IWODMEGZVDWKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluorobenzamide
• IUPAC Traditional name: 2-bromo-4-fluorobenzamide
• Synonyms: 2-bromo-4-fluorobenzamide

Database IDs

• MDL Number: MFCD06409122
• PubChem SID: 164322663
• PubChem CID: 20372234

CALCULATED PROPERTIES

• Acid pKa: 13.008148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353406
• LogD (pH = 7.4): 1.7353417
• Log P: 1.7353407
• Molar Refractivity: 42.9756 cm^3
• Polarizability: 15.928921 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%