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

• ChemBase ID: 44391
• Molecular Formular: C8H4BrF3N2O
• Molecular Mass: 281.0293696
• Monoisotopic Mass: 279.94590942
• SMILES: c1(c(c(nc(c1C#N)O)C)Br)C(F)(F)F
• Canonical SMILES: N#Cc1c(O)nc(c(c1C(F)(F)F)Br)C
• InChI: InChI=1S/C8H4BrF3N2O/c1-3-6(9)5(8(10,11)12)4(2-13)7(15)14-3/h1H3,(H,14,15)
• InChIKey: LDROYAOVNZFOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11501053
• PubChem SID: 162049154
• PubChem CID: 30772179

CALCULATED PROPERTIES

• Acid pKa: 9.359826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.680474
• LogD (pH = 7.4): 2.6758654
• Log P: 2.6805332
• Molar Refractivity: 50.1051 cm^3
• Polarizability: 18.235138 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 263 °C; 260-263°C

Safety Information

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

Product Information

• Purity: >95%