2-bromo-4-nitro-6-(trifluoromethyl)aniline

• ChemBase ID: 50781
• Molecular Formular: C7H4BrF3N2O2
• Molecular Mass: 285.0180696
• Monoisotopic Mass: 283.94082404
• SMILES: c1(C(F)(F)F)c(c(cc([N+](=O)[O-])c1)Br)N
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4BrF3N2O2/c8-5-2-3(13(14)15)1-4(6(5)12)7(9,10)11/h1-2H,12H2
• InChIKey: VTSOQYVBDQONBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-4-nitro-6-(trifluoromethyl)aniline
• Synonyms: 2-Bromo-4-nitro-6-(trifluoromethyl)aniline; 2-Amino-3-bromo-5-nitrobenzotrifluoride 95+%; 2-Bromo-4-nitro-6-(trifluoromethyl)aniline

Database IDs

• CAS Number: 400-66-8
• MDL Number: MFCD14560537
• PubChem SID: 162055544
• PubChem CID: 11471654

CALCULATED PROPERTIES

• Acid pKa: 14.689454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.730905
• LogD (pH = 7.4): 2.730905
• Log P: 2.730905
• Molar Refractivity: 51.6796 cm^3
• Polarizability: 18.047047 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 143 °C; 142-143°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%