3-bromo-2-chloro-6-(trifluoromethyl)pyridine

• ChemBase ID: 51068
• Molecular Formular: C6H2BrClF3N
• Molecular Mass: 260.4389896
• Monoisotopic Mass: 258.90112341
• SMILES: c1(c(ccc(n1)C(F)(F)F)Br)Cl
• Canonical SMILES: Brc1ccc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2BrClF3N/c7-3-1-2-4(6(9,10)11)12-5(3)8/h1-2H
• InChIKey: GYJCRNGOIVXMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloro-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-chloro-6-(trifluoromethyl)pyridine
• Synonyms: 3-Bromo-2-chloro-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1159512-34-1
• MDL Number: MFCD11226615
• PubChem SID: 162055831
• PubChem CID: 45480431

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6122468
• LogD (pH = 7.4): 3.6122468
• Log P: 3.6122468
• Molar Refractivity: 42.9917 cm^3
• Polarizability: 16.030025 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42°C

Safety Information

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

Product Information

• Purity: 98%