2-bromo-6-(trifluoromethyl)aniline

• ChemBase ID: 95073
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: FC(c1c(c(ccc1)Br)N)(F)F
• Canonical SMILES: Brc1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2
• InChIKey: BQSYRDIUPNIUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-6-(trifluoromethyl)aniline
• Synonyms: 2-Bromo-6-(trifluoromethyl)aniline; 2-Amino-3-bromobenzotrifluoride 98%

Database IDs

• CAS Number: 58458-13-2
• MDL Number: MFCD08741383
• PubChem SID: 162081724
• PubChem CID: 94059

CALCULATED PROPERTIES

• Acid pKa: 18.16548
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.790897
• LogD (pH = 7.4): 2.7909207
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.839327 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold