5-(chloromethyl)-3-methyl-2-(trifluoromethyl)thiophene

• ChemBase ID: 801556
• Molecular Formular: C7H6ClF3S
• Molecular Mass: 214.6357496
• Monoisotopic Mass: 213.98308353
• SMILES: s1c(c(cc1CCl)C)C(F)(F)F
• Canonical SMILES: ClCc1cc(c(s1)C(F)(F)F)C
• InChI: InChI=1S/C7H6ClF3S/c1-4-2-5(3-8)12-6(4)7(9,10)11/h2H,3H2,1H3
• InChIKey: XPHPGHBSAAELKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-methyl-2-(trifluoromethyl)thiophene
• IUPAC Traditional name: 5-(chloromethyl)-3-methyl-2-(trifluoromethyl)thiophene
• Synonyms: 5-(CHLOROMETHYL)-3-METHYL-2-(TRIFLUOROMETHYL)THIOPHENE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9970787
• LogD (pH = 7.4): 3.9970787
• Log P: 3.9970787
• Molar Refractivity: 43.6138 cm^3
• Polarizability: 15.839694 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%