2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetonitrile

• ChemBase ID: 39729
• Molecular Formular: C8H4ClF3N2S
• Molecular Mass: 252.6439696
• Monoisotopic Mass: 251.97358148
• SMILES: c1(cc(c(nc1)SCC#N)Cl)C(F)(F)F
• Canonical SMILES: N#CCSc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3N2S/c9-6-3-5(8(10,11)12)4-14-7(6)15-2-1-13/h3-4H,2H2
• InChIKey: KWHJLVBRXJHTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetonitrile
• IUPAC Traditional name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetonitrile
• Synonyms: 2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}acetonitrile; {[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}acetonitrile; 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetonitrile

Database IDs

• MDL Number: MFCD00215247
• PubChem SID: 161003036
• PubChem CID: 2773907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6847336
• LogD (pH = 7.4): 2.6847394
• Log P: 2.6847396
• Molar Refractivity: 52.9635 cm^3
• Polarizability: 19.297146 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

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

Product Information

• Purity: >95%