4-bromo-3-fluoro-2-nitroaniline

• ChemBase ID: 93738
• Molecular Formular: C6H4BrFN2O2
• Molecular Mass: 235.0105632
• Monoisotopic Mass: 233.9440176
• SMILES: [N+](=O)(c1c(ccc(c1F)Br)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)ccc(c1F)Br
• InChI: InChI=1S/C6H4BrFN2O2/c7-3-1-2-4(9)6(5(3)8)10(11)12/h1-2H,9H2
• InChIKey: DTMANVRIDHGRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886762-75-0
• MDL Number: MFCD07368682
• PubChem SID: 162080404
• PubChem CID: 2783158

CALCULATED PROPERTIES

• Acid pKa: 15.28306
• 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: 16.29469 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold