[2-bromo-3-(trifluoromethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 291658
• Molecular Formular: C8H8BrClF3N
• Molecular Mass: 290.5080296
• Monoisotopic Mass: 288.9480736
• SMILES: NCc1cccc(C(F)(F)F)c1Br.Cl
• Canonical SMILES: NCc1cccc(c1Br)C(F)(F)F.Cl
• InChI: InChI=1S/C8H7BrF3N.ClH/c9-7-5(4-13)2-1-3-6(7)8(10,11)12;/h1-3H,4,13H2;1H
• InChIKey: MVJLSFCSZHEUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-3-(trifluoromethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-bromo-3-(trifluoromethyl)phenyl]methanamine hydrochloride
• Synonyms: (2-Bromo-3-(trifluoromethyl)phenyl)methanamine hydrochloride

Database IDs

• CAS Number: 1214339-18-0
• MDL Number: MFCD13185405
• PubChem SID: 180677189
• PubChem CID: 70700248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.19495945
• LogD (pH = 7.4): 1.0035181
• Log P: 2.7456152
• Molar Refractivity: 48.1279 cm^3
• Polarizability: 17.908766 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%