2-(2-chloroethyl)-5-(trifluoromethyl)thiophene

• ChemBase ID: 801564
• Molecular Formular: C7H6ClF3S
• Molecular Mass: 214.6357496
• Monoisotopic Mass: 213.98308353
• SMILES: s1c(ccc1C(F)(F)F)CCCl
• Canonical SMILES: ClCCc1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3S/c8-4-3-5-1-2-6(12-5)7(9,10)11/h1-2H,3-4H2
• InChIKey: OPOSMSASLCCWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-5-(trifluoromethyl)thiophene
• IUPAC Traditional name: 2-(2-chloroethyl)-5-(trifluoromethyl)thiophene
• Synonyms: 2-(2-CHLOROETHYL)-5-(TRIFLUOROMETHYL)THIOPHENE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7723184
• LogD (pH = 7.4): 3.7723184
• Log P: 3.7723184
• Molar Refractivity: 43.438 cm^3
• Polarizability: 15.842165 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%