2-bromo-3,4-difluoroaniline

• ChemBase ID: 69774
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: Nc1c(c(c(cc1)F)F)Br
• Canonical SMILES: Fc1ccc(c(c1F)Br)N
• InChI: InChI=1S/C6H4BrF2N/c7-5-4(10)2-1-3(8)6(5)9/h1-2H,10H2
• InChIKey: ZGZURPPCPVPDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1092349-87-5
• MDL Number: MFCD11035924
• PubChem SID: 162035499
• PubChem CID: 22731604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1984007
• LogD (pH = 7.4): 2.1984754
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.055751 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%