3-chloro-2-ethyl-5-(trifluoromethyl)pyridine

• ChemBase ID: 39971
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: c1(cc(c(nc1)CC)Cl)C(F)(F)F
• Canonical SMILES: CCc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3N/c1-2-7-6(9)3-5(4-13-7)8(10,11)12/h3-4H,2H2,1H3
• InChIKey: GPPKRUINKZWCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-ethyl-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-ethyl-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-ethyl-5-(trifluoromethyl)pyridine; 3-Chloro-2-ethyl-5-(trifluoromethyl)pyridine 95%

Database IDs

• MDL Number: MFCD00202365
• PubChem SID: 161003278
• PubChem CID: 2766736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0682082
• LogD (pH = 7.4): 3.0693579
• Log P: 3.0693727
• Molar Refractivity: 43.898 cm^3
• Polarizability: 16.222279 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C @ 15 mBar; 60°C/15mm; 60@15 mBar°C

Safety Information

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

Product Information

• Purity: > 95%; >95%