2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-phenylacetonitrile

• ChemBase ID: 40989
• Molecular Formular: C14H8ClF3N2
• Molecular Mass: 296.6749296
• Monoisotopic Mass: 296.03281061
• SMILES: c1(cc(c(nc1)C(c1ccccc1)C#N)Cl)C(F)(F)F
• Canonical SMILES: N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H8ClF3N2/c15-12-6-10(14(16,17)18)8-20-13(12)11(7-19)9-4-2-1-3-5-9/h1-6,8,11H
• InChIKey: HFUBHWSPCDGFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-phenylacetonitrile
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-phenylacetonitrile
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]phenylacetonitrile 97%; 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-phenylacetonitrile

Database IDs

• MDL Number: MFCD00172206
• PubChem SID: 162045752
• PubChem CID: 2773896

CALCULATED PROPERTIES

• Acid pKa: 10.387807
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.995789
• LogD (pH = 7.4): 3.995358
• Log P: 3.9958043
• Molar Refractivity: 69.264 cm^3
• Polarizability: 25.56958 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

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

Product Information

• Purity: >95%