5-bromo-2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 44393
• Molecular Formular: C8H3BrClF3N2
• Molecular Mass: 299.4750296
• Monoisotopic Mass: 297.91202245
• SMILES: c1(c(c(nc(c1C#N)Cl)C)Br)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C(F)(F)F)Br)C
• InChI: InChI=1S/C8H3BrClF3N2/c1-3-6(9)5(8(11,12)13)4(2-14)7(10)15-3/h1H3
• InChIKey: XLXFMVBEEQECPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-chloro-6-methyl-4-(trifluoromethyl)-nicotinonitrile; 5-bromo-2-chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD11841008
• PubChem SID: 162049156
• PubChem CID: 36995488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2138627
• LogD (pH = 7.4): 3.2138627
• Log P: 3.2138627
• Molar Refractivity: 53.6768 cm^3
• Polarizability: 19.572626 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%