2-bromo-3-(trifluoromethyl)aniline

• ChemBase ID: 54738
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: C(c1c(c(ccc1)N)Br)(F)(F)F
• Canonical SMILES: Nc1cccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
• InChIKey: XIUJCAJFRWDEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58458-10-9
• MDL Number: MFCD01656033
• PubChem SID: 162059501
• PubChem CID: 94058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7907183
• LogD (pH = 7.4): 2.7909184
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.839896 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%