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

• ChemBase ID: 40992
• Molecular Formular: C15H10ClF3N2O
• Molecular Mass: 326.7009096
• Monoisotopic Mass: 326.04337529
• SMILES: c1(cc(c(nc1)C(c1ccc(cc1)OC)C#N)Cl)C(F)(F)F
• Canonical SMILES: N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccc(cc1)OC
• InChI: InChI=1S/C15H10ClF3N2O/c1-22-11-4-2-9(3-5-11)12(7-20)14-13(16)6-10(8-21-14)15(17,18)19/h2-6,8,12H,1H3
• InChIKey: OJPMQXDPMGPQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 338407-10-6
• MDL Number: MFCD00172212
• PubChem SID: 162045755
• PubChem CID: 2773886

CALCULATED PROPERTIES

• Acid pKa: 10.291841
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8381164
• LogD (pH = 7.4): 3.8375766
• Log P: 3.838133
• Molar Refractivity: 75.7272 cm^3
• Polarizability: 28.131516 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

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

Product Information

• Purity: >95%