2-bromo-6-methyl-4-(trifluoromethyl)pyridine

• ChemBase ID: 100367
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: n1c(cc(cc1C)C(F)(F)F)Br
• Canonical SMILES: Cc1nc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c1-4-2-5(7(9,10)11)3-6(8)12-4/h2-3H,1H3
• InChIKey: OMOUYBVNDMGYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methyl-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-bromo-6-methyl-4-(trifluoromethyl)pyridine
• Synonyms: 2-Bromo-6-methyl-4-(trifluoromethyl)pyridine; 2-BROMO-6-METHYL-4-TRIFLUOROMETHYLPYRIDINE

Database IDs

• CAS Number: 451459-17-9
• MDL Number: MFCD07368051
• PubChem SID: 162087737
• PubChem CID: 17862325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.73895
• LogD (pH = 7.4): 2.7390652
• Log P: 2.7390666
• Molar Refractivity: 42.9313 cm^3
• Polarizability: 15.659635 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 98%