2-bromo-3-fluoro-6-nitroaniline

• ChemBase ID: 98096
• Molecular Formular: C6H4BrFN2O2
• Molecular Mass: 235.0105632
• Monoisotopic Mass: 233.9440176
• SMILES: Nc1c(c(ccc1[N+](=O)[O-])F)Br
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N)Br)F
• InChI: InChI=1S/C6H4BrFN2O2/c7-5-3(8)1-2-4(6(5)9)10(11)12/h1-2H,9H2
• InChIKey: WSVLWVONLAQTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluoro-6-nitroaniline
• IUPAC Traditional name: 2-bromo-3-fluoro-6-nitroaniline
• Synonyms: 2-Amino-3-bromo-4-fluoronitrobenzene; 2-Bromo-3-fluoro-6-nitroaniline 97%

Database IDs

• CAS Number: 1218764-80-7
• MDL Number: MFCD18071077
• PubChem SID: 162084560
• PubChem CID: 19429780

CALCULATED PROPERTIES

• Acid pKa: 13.3826275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6457586
• LogD (pH = 7.4): 2.6457582
• Log P: 2.6457586
• Molar Refractivity: 45.9223 cm^3
• Polarizability: 16.297825 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109°C
• Boiling Point: 315°C

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold