2-bromo-3-chloro-5-(trifluoromethyl)pyridine

• ChemBase ID: 6813
• Molecular Formular: C6H2BrClF3N
• Molecular Mass: 260.4389896
• Monoisotopic Mass: 258.90112341
• SMILES: c1(cnc(c(c1)Cl)Br)C(F)(F)F
• Canonical SMILES: Brc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2BrClF3N/c7-5-4(8)1-3(2-12-5)6(9,10)11/h1-2H
• InChIKey: SMTKGMYGLYWNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-chloro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-bromo-3-chloro-5-(trifluoromethyl)pyridine
• Synonyms: 2-Bromo-3-chloro-5-(trifluoromethyl)pyridine; 2-Bromo-3-chloro-5-(trifluoromethyl)pyridine 97%; 2-bromo-3-chloro-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 75806-84-7
• MDL Number: MFCD00153072
• PubChem SID: 160970120
• PubChem CID: 2736237

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2117412
• LogD (pH = 7.4): 3.2117412
• Log P: 3.2117412
• Molar Refractivity: 43.1446 cm^3
• Polarizability: 16.032274 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 80°C/32mm

Safety Information

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

Product Information

• Purity: >95%; 97%; 98%