6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 40314
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(cc(=O)[nH]c(c1)C)C(F)(F)F
• Canonical SMILES: Cc1cc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-4-2-5(7(8,9)10)3-6(12)11-4/h2-3H,1H3,(H,11,12)
• InChIKey: CDRMKCNOGIBXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 2-Hydroxy-6-methyl-4-(trifluoromethyl)pyridine; 6-Methyl-4-trifluoromethyl-2(1H)-pyridone; 6-Methyl-4-(trifluoromethyl)pyridin-2-ol; 6-Methyl-4-(trifluoromethyl)pyridin-2(1H)-one; 6-Methyl-4-(trifluoromethyl)-2(1H)-pyridinone; 6-Methyl-4-trifluoromethyl-2-pyridone; 6-Methyl-4-(trifluoromethyl)-2(1H)-pyridone; 6-甲基-4-三氟甲基-2(1H)吡啶酮; 6-甲基-4-三氟甲基-2-吡啶酮; 6-甲基-4-(三氟甲基)-2(1H)-吡啶酮

Database IDs

• CAS Number: 22123-19-9
• MDL Number: MFCD00042479
• PubChem SID: 162045077; 24881138
• PubChem CID: 2782992

CALCULATED PROPERTIES

• Acid pKa: 9.308649
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8266632
• LogD (pH = 7.4): 0.82200694
• Log P: 0.826723
• Molar Refractivity: 39.0789 cm^3
• Polarizability: 13.148244 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 124-128 °C(lit.); 129-130°C; 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C7H6F3NO

DETAILS

Sigma Aldrich - 586870

Packaging
1 g in glass bottle