5-bromo-2-(trifluoromethyl)aniline

• ChemBase ID: 67505
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: Nc1c(ccc(c1)Br)C(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)N)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3H,12H2
• InChIKey: OLFKWTOKOOPCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 703-91-3
• MDL Number: MFCD00082853
• PubChem SID: 162033240
• PubChem CID: 25067357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.790866
• LogD (pH = 7.4): 2.7909203
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.835315 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%