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

• ChemBase ID: 801557
• Molecular Formular: C12H8ClF3S
• Molecular Mass: 276.7051296
• Monoisotopic Mass: 275.9987336
• SMILES: s1c(c(cc1CCl)c1ccccc1)C(F)(F)F
• Canonical SMILES: ClCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3S/c13-7-9-6-10(8-4-2-1-3-5-8)11(17-9)12(14,15)16/h1-6H,7H2
• InChIKey: YZXJXLWFXUMNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1308827
• LogD (pH = 7.4): 5.1308827
• Log P: 5.1308827
• Molar Refractivity: 63.7088 cm^3
• Polarizability: 24.64725 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%