2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-nitrophenyl)acetonitrile

• ChemBase ID: 40993
• Molecular Formular: C14H7ClF3N3O2
• Molecular Mass: 341.6724896
• Monoisotopic Mass: 341.01788882
• SMILES: c1(cc(c(nc1)C(c1ccc(cc1)[N+](=O)[O-])C#N)Cl)C(F)(F)F
• Canonical SMILES: N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H7ClF3N3O2/c15-12-5-9(14(16,17)18)7-20-13(12)11(6-19)8-1-3-10(4-2-8)21(22)23/h1-5,7,11H
• InChIKey: QKHYZVNJBQELIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-nitrophenyl)acetonitrile
• Synonyms: 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-nitrophenyl)acetonitrile 97%; 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitrophenyl)acetonitrile

Database IDs

• MDL Number: MFCD00172215
• PubChem SID: 162045756
• PubChem CID: 2773891

CALCULATED PROPERTIES

• Acid pKa: 9.28391
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9357066
• LogD (pH = 7.4): 3.9301558
• Log P: 3.9357884
• Molar Refractivity: 76.5887 cm^3
• Polarizability: 27.657103 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

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

Product Information

• Purity: >95%