4-bromo-2-(trifluoromethyl)pyridine

• ChemBase ID: 97749
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: n1c(cc(cc1)Br)C(F)(F)F
• Canonical SMILES: FC(c1nccc(c1)Br)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-4-1-2-11-5(3-4)6(8,9)10/h1-3H
• InChIKey: QHLLEZOPZRBCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)pyridine
• Synonyms: 4-Bromo-alpha,alpha,alpha-trifluoro-2-picoline; 4-Bromo-2-(trifluoromethyl)pyridine; 4-BROMO-2-TRIFLUOROMETHYLPYRIDINE

Database IDs

• CAS Number: 887583-90-6
• MDL Number: MFCD07774089
• PubChem SID: 162084306
• PubChem CID: 23436950

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

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 95+%; 98%