2-bromo-4-nitro-5-(trifluoromethyl)aniline

• ChemBase ID: 45107
• Molecular Formular: C7H4BrF3N2O2
• Molecular Mass: 285.0180696
• Monoisotopic Mass: 283.94082404
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)N)Br)C(F)(F)F
• Canonical SMILES: Brc1cc([N+](=O)[O-])c(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H4BrF3N2O2/c8-4-2-6(13(14)15)3(1-5(4)12)7(9,10)11/h1-2H,12H2
• InChIKey: JKBIJDHHUDCWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-4-nitro-5-(trifluoromethyl)aniline
• Synonyms: 2-Bromo-4-nitro-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD12922693
• PubChem SID: 162049870
• PubChem CID: 45588379

CALCULATED PROPERTIES

• Acid pKa: 17.43617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7309048
• LogD (pH = 7.4): 2.730905
• Log P: 2.730905
• Molar Refractivity: 51.6796 cm^3
• Polarizability: 18.047245 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 114 °C; 113-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%