4-bromo-3-(trifluoromethyl)pyridine hydrobromide

• ChemBase ID: 59464
• Molecular Formular: C6H4Br2F3N
• Molecular Mass: 306.9058696
• Monoisotopic Mass: 304.86625779
• SMILES: c1c(c(ccn1)Br)C(F)(F)F.Br
• Canonical SMILES: Brc1ccncc1C(F)(F)F.Br
• InChI: InChI=1S/C6H3BrF3N.BrH/c7-5-1-2-11-3-4(5)6(8,9)10;/h1-3H;1H
• InChIKey: MHIFEMQDYMMYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)pyridine hydrobromide
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)pyridine hydrobromide
• Synonyms: 4-Bromo-3-(trifluoromethyl)pyridine hydrobromide

Database IDs

• CAS Number: 1138011-21-8
• MDL Number: MFCD19690886
• PubChem SID: 162064227
• PubChem CID: 56587676

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4008777
• LogD (pH = 7.4): 2.402158
• Log P: 2.4021745
• Molar Refractivity: 37.4976 cm^3
• Polarizability: 13.9384775 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-54°C/80mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%