3-bromo-2-(trifluoromethyl)pyridine

• ChemBase ID: 29791
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: c1(c(cccn1)Br)C(F)(F)F
• Canonical SMILES: Brc1cccnc1C(F)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-4-2-1-3-11-5(4)6(8,9)10/h1-3H
• InChIKey: SMZAZDGFGOHROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-(trifluoromethyl)pyridine
• Synonyms: 3-Bromo-2-(trifluoromethyl)pyridine; 3-Bromo-2-(trifluoromethyl)pyridine 97%

Database IDs

• CAS Number: 590371-58-7
• MDL Number: MFCD08458124
• PubChem SID: 160993098
• PubChem CID: 11368115

CALCULATED PROPERTIES

• Polarizability: 13.94502 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.788024
• LogD (pH = 7.4): 2.788025
• Log P: 2.788025
• Molar Refractivity: 37.1256 cm^3

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/20mmHg

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%