2-bromo-4-fluoro-6-nitroaniline

• ChemBase ID: 96919
• Molecular Formular: C6H4BrFN2O2
• Molecular Mass: 235.0105632
• Monoisotopic Mass: 233.9440176
• SMILES: Nc1c(cc(cc1[N+](=O)[O-])F)Br
• Canonical SMILES: Fc1cc(Br)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4BrFN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2
• InChIKey: HCYDUPDSEDHSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-6-nitroaniline
• IUPAC Traditional name: 2-bromo-4-fluoro-6-nitroaniline
• Synonyms: 2-Bromo-4-fluoro-6-nitroaniline; 2-Amino-3-bromo-5-fluoronitrobenzene; 2-Bromo-4-fluoro-6-nitroaniline 98%

Database IDs

• CAS Number: 10472-88-5
• MDL Number: MFCD07779528
• PubChem SID: 162083563
• PubChem CID: 292004

CALCULATED PROPERTIES

• Acid pKa: 14.138987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6457586
• LogD (pH = 7.4): 2.6457586
• Log P: 2.6457586
• Molar Refractivity: 44.9181 cm^3
• Polarizability: 16.292215 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C

Safety Information

• Storage Warning: Harmful/Toxic

Product Information

• Purity: 95+%; 98%