4-bromo-2-(trifluoromethyl)pyridine hydrobromide

• ChemBase ID: 61935
• Molecular Formular: C6H4Br2F3N
• Molecular Mass: 306.9058696
• Monoisotopic Mass: 304.86625779
• SMILES: c1(cc(ccn1)Br)C(F)(F)F.Br
• Canonical SMILES: FC(c1nccc(c1)Br)(F)F.Br
• InChI: InChI=1S/C6H3BrF3N.BrH/c7-4-1-2-11-5(3-4)6(8,9)10;/h1-3H;1H
• InChIKey: XVEXNWJBZDKDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)pyridine hydrobromide
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)pyridine hydrobromide
• Synonyms: 4-Bromo-2-(trifluoromethyl)pyridine hydrobromide

Database IDs

• MDL Number: MFCD18432613
• PubChem SID: 162027674
• PubChem CID: 53407895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7880218
• LogD (pH = 7.4): 2.788025
• Log P: 2.788025
• Molar Refractivity: 37.1256 cm^3
• Polarizability: 13.940038 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-148°C(sub)

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 95%