5-bromo-2-chloro-4-(trifluoromethyl)pyridine

• ChemBase ID: 29770
• Molecular Formular: C6H2BrClF3N
• Molecular Mass: 260.4389896
• Monoisotopic Mass: 258.90112341
• SMILES: c1(cc(c(cn1)Br)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C6H2BrClF3N/c7-4-2-12-5(8)1-3(4)6(9,10)11/h1-2H
• InChIKey: SYBSBIJPNQAETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-bromo-2-chloro-4-(trifluoromethyl)pyridine
• Synonyms: 5-Bromo-2-chloro-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 823221-93-8
• MDL Number: MFCD11100520
• PubChem SID: 160993077
• PubChem CID: 37859478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.226396
• LogD (pH = 7.4): 3.2263963
• Log P: 3.2263963
• Molar Refractivity: 43.3637 cm^3
• Polarizability: 16.014492 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%