2-bromo-3,4-difluoro-6-nitroaniline

• ChemBase ID: 283156
• Molecular Formular: C6H3BrF2N2O2
• Molecular Mass: 253.0010264
• Monoisotopic Mass: 251.93459579
• SMILES: c1([N+](=O)[O-])c(c(c(c(c1)F)F)Br)N
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1N)Br)F
• InChI: InChI=1S/C6H3BrF2N2O2/c7-4-5(9)2(8)1-3(6(4)10)11(12)13/h1H,10H2
• InChIKey: JNHVRINUNRDTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4-difluoro-6-nitroaniline
• IUPAC Traditional name: 2-bromo-3,4-difluoro-6-nitroaniline
• Synonyms: 2-bromo-3,4-difluoro-6-nitroaniline

Database IDs

• MDL Number: MFCD20441752
• PubChem SID: 180668687
• PubChem CID: 14071791

CALCULATED PROPERTIES

• Acid pKa: 13.590547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7884605
• LogD (pH = 7.4): 2.7884603
• Log P: 2.7884605
• Molar Refractivity: 46.1387 cm^3
• Polarizability: 16.256647 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%