6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 40781
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: c1(c(cc([nH]c1=O)C)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(cc([nH]c1=O)C)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
• InChIKey: IMPQPQKUDMOZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• Synonyms: 2-Hydroxy-6-methyl-4-(trifluoromethyl)nicotinonitrile; 3-Cyano-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one; 6-Methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile; 6-Methyl-3-cyano-4-trifluoromethyl-pyridyl-2-one; 1-2-Dihydro-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinecarbonitrile; 6-甲基-3-氰基-4-三氟甲基-吡啶基-2-酮; 6-甲基-3-氰基-4-三氟甲基-2-羟基吡啶

Database IDs

• CAS Number: 654-49-9
• MDL Number: MFCD01314908
• PubChem SID: 162045544; 24881137
• PubChem CID: 247440

CALCULATED PROPERTIES

• Acid pKa: 5.4373455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35884112
• LogD (pH = 7.4): -0.26943284
• Log P: 0.6385816
• Molar Refractivity: 44.1325 cm^3
• Polarizability: 14.896287 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234 °C; 232-234°C; 233-237 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C8H5F3N2O

DETAILS

Sigma Aldrich - 586862

Packaging
5 g in glass bottle