3-bromo-4-(trifluoromethyl)pyridine

• ChemBase ID: 29807
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: c1c(c(ccn1)C(F)(F)F)Br
• Canonical SMILES: Brc1cnccc1C(F)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-5-3-11-2-1-4(5)6(8,9)10/h1-3H
• InChIKey: OPNNLECPNPMTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936841-70-2
• MDL Number: MFCD08061310
• PubChem SID: 160993114
• PubChem CID: 19937263

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4003916
• LogD (pH = 7.4): 2.402152
• Log P: 2.4021745
• Molar Refractivity: 37.4976 cm^3
• Polarizability: 13.94145 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 98%