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

• ChemBase ID: 40461
• Molecular Formular: C13H7F3N2O
• Molecular Mass: 264.2026896
• Monoisotopic Mass: 264.05104751
• SMILES: c1c([nH]c(=O)c(c1C(F)(F)F)C#N)c1ccccc1
• Canonical SMILES: N#Cc1c(=O)[nH]c(cc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H7F3N2O/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
• InChIKey: OOVASHBTYQTRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• Synonyms: 1,2-Dihydro-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile; 2-Oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile; 6-Phenyl-3-cyano-4-trifluoromethyl-pyridyl-2-one; 1,2-Dihydro-2-oxo-6-phenyl-4-(trifluoromethyl)3-pyridinecarbonitrile; 6-苯基-3-氰基-4-三氟甲基-吡啶基-2-酮; 1,2-二氢-2-羰基-6-苯基-4-(三氟甲基)3-吡啶甲腈

Database IDs

• CAS Number: 3335-44-2
• MDL Number: MFCD00474273
• PubChem SID: 162045224; 24881139
• PubChem CID: 2726227

CALCULATED PROPERTIES

• Acid pKa: 4.798187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1508805
• LogD (pH = 7.4): 0.7998071
• Log P: 1.7344134
• Molar Refractivity: 63.9965 cm^3
• Polarizability: 22.457409 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 300 - 302 °C; 300-302°C

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): C13H7F3N2O

DETAILS

Sigma Aldrich - 586889

Packaging
1 g in glass bottle