2-bromo-3,4,6-trifluoroaniline

• ChemBase ID: 11739
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: Fc1c(Br)c(N)c(cc1F)F
• Canonical SMILES: Nc1c(F)cc(c(c1Br)F)F
• InChI: InChI=1S/C6H3BrF3N/c7-4-5(10)2(8)1-3(9)6(4)11/h1H,11H2
• InChIKey: MRXOTDULAFLMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4,6-trifluoroaniline
• IUPAC Traditional name: 2-bromo-3,4,6-trifluoroaniline
• Synonyms: 2-Bromo-3,4,6-trifluoroaniline

Database IDs

• CAS Number: 1481-21-6
• MDL Number: MFCD00012370
• PubChem SID: 160975046
• PubChem CID: 614898

CALCULATED PROPERTIES

• Acid pKa: 15.815518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3411765
• LogD (pH = 7.4): 2.3411782
• Log P: 2.3411782
• Molar Refractivity: 39.0304 cm^3
• Polarizability: 14.029273 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%