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

• ChemBase ID: 40991
• Molecular Formular: C14H7Cl2F3N2
• Molecular Mass: 331.1199896
• Monoisotopic Mass: 329.99383825
• SMILES: c1(cc(c(nc1)C(c1ccc(cc1)Cl)C#N)Cl)C(F)(F)F
• Canonical SMILES: N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H7Cl2F3N2/c15-10-3-1-8(2-4-10)11(6-20)13-12(16)5-9(7-21-13)14(17,18)19/h1-5,7,11H
• InChIKey: CSEYHSQJQFNHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 213993-80-7
• MDL Number: MFCD00172211
• PubChem SID: 162045754
• PubChem CID: 2773827

CALCULATED PROPERTIES

• Acid pKa: 10.07987
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.599828
• LogD (pH = 7.4): 4.5989428
• Log P: 4.5998487
• Molar Refractivity: 74.0688 cm^3
• Polarizability: 27.540087 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C
• Boiling Point: 146 °C @ 0.1mm Hg; 146°C/0.1mm

Safety Information

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

Product Information

• Purity: >95%