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

• ChemBase ID: 50731
• Molecular Formular: C7H4BrF3N2O2
• Molecular Mass: 285.0180696
• Monoisotopic Mass: 283.94082404
• SMILES: c1([N+](=O)[O-])cc(c(C(F)(F)F)cc1N)Br
• Canonical SMILES: Brc1cc([N+](=O)[O-])c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4BrF3N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2
• InChIKey: PXTYWQVWAJBPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 683241-86-3
• MDL Number: MFCD09263997
• PubChem SID: 162055494
• PubChem CID: 11694872

CALCULATED PROPERTIES

• Acid pKa: 14.919379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3809052
• LogD (pH = 7.4): 3.3809052
• Log P: 3.3809052
• Molar Refractivity: 50.6754 cm^3
• Polarizability: 18.045744 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

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

Product Information

• Purity: >95%; 98%