3-bromo-2,4-difluoroaniline

• ChemBase ID: 97738
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: Nc1c(c(c(cc1)F)Br)F
• Canonical SMILES: Nc1ccc(c(c1F)Br)F
• InChI: InChI=1S/C6H4BrF2N/c7-5-3(8)1-2-4(10)6(5)9/h1-2H,10H2
• InChIKey: NUDDKKLQNVWKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,4-difluoroaniline
• IUPAC Traditional name: 3-bromo-2,4-difluoroaniline
• Synonyms: 3-Bromo-2,4-difluorophenylamine; 3-Bromo-2,4-difluoroaniline

Database IDs

• CAS Number: 103977-79-3
• MDL Number: MFCD12407090
• PubChem SID: 162084298
• PubChem CID: 13732746

CALCULATED PROPERTIES

• Acid pKa: 18.79842
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.198447
• LogD (pH = 7.4): 2.198476
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.060524 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic