2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(2,6-dichlorophenyl)acetonitrile

• ChemBase ID: 40990
• Molecular Formular: C14H6Cl3F3N2
• Molecular Mass: 365.5650496
• Monoisotopic Mass: 363.9548659
• SMILES: C(c1ncc(cc1Cl)C(F)(F)F)(c1c(Cl)cccc1Cl)C#N
• Canonical SMILES: N#CC(c1c(Cl)cccc1Cl)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H6Cl3F3N2/c15-9-2-1-3-10(16)12(9)8(5-21)13-11(17)4-7(6-22-13)14(18,19)20/h1-4,6,8H
• InChIKey: QPFCQUDSQBPLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(2,6-dichlorophenyl)acetonitrile
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(2,6-dichlorophenyl)acetonitrile
• Synonyms: 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetonitrile; 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(2,6-dichlorophenyl)acetonitrile 97%

Database IDs

• MDL Number: MFCD00172210
• PubChem SID: 162045753
• PubChem CID: 2773873

CALCULATED PROPERTIES

• Acid pKa: 8.10226
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.202788
• LogD (pH = 7.4): 5.1253257
• Log P: 5.2038937
• Molar Refractivity: 78.8736 cm^3
• Polarizability: 29.534414 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

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

Product Information

• Purity: >95%