4-bromo-2-fluoro-6-nitroaniline

• ChemBase ID: 68817
• Molecular Formular: C6H4BrFN2O2
• Molecular Mass: 235.0105632
• Monoisotopic Mass: 233.9440176
• SMILES: Nc1c(cc(cc1[N+](=O)[O-])Br)F
• Canonical SMILES: Brc1cc(F)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4BrFN2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
• InChIKey: UXLRNUCHBXKRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-6-nitroaniline
• IUPAC Traditional name: 4-bromo-2-fluoro-6-nitroaniline
• Synonyms: 2-fluoro-4-broMo-6-nitroaniline; 4-Bromo-2-fluoro-6-nitroaniline; 2-Amino-5-bromo-3-fluoronitrobenzene

Database IDs

• CAS Number: 517920-70-6
• MDL Number: MFCD03094271
• PubChem SID: 162034547
• PubChem CID: 2773381

CALCULATED PROPERTIES

• Acid pKa: 12.290218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6457586
• LogD (pH = 7.4): 2.6457534
• Log P: 2.6457586
• Molar Refractivity: 44.9181 cm^3
• Polarizability: 16.289001 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%