4-bromo-5-fluoro-2-nitroaniline

• ChemBase ID: 97041
• Molecular Formular: C6H4BrFN2O2
• Molecular Mass: 235.0105632
• Monoisotopic Mass: 233.9440176
• SMILES: Nc1c(cc(c(c1)F)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1N)F
• InChI: InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H,9H2
• InChIKey: UBANSCIKTQSEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluoro-2-nitroaniline
• IUPAC Traditional name: 4-bromo-5-fluoro-2-nitroaniline
• Synonyms: 2-Amino-5-bromo-4-fluoronitrobenzene; 4-Bromo-5-fluoro-2-nitroaniline 97%; 4-bromo-5-fluoro-2-nitroaniline

Database IDs

• CAS Number: 153505-36-3
• MDL Number: MFCD11101433
• PubChem SID: 162083668
• PubChem CID: 21911928

CALCULATED PROPERTIES

• Acid pKa: 14.938427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6457586
• LogD (pH = 7.4): 2.6457586
• Log P: 2.6457586
• Molar Refractivity: 45.9223 cm^3
• Polarizability: 16.293514 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 168-170°C
• Hydrophobicity(logP): 2.936

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%