[5-(trifluoromethyl)thiophen-2-yl]methanol

• ChemBase ID: 801566
• Molecular Formular: C6H5F3OS
• Molecular Mass: 182.1635096
• Monoisotopic Mass: 182.00132044
• SMILES: C(O)c1sc(cc1)C(F)(F)F
• Canonical SMILES: OCc1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C6H5F3OS/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2,10H,3H2
• InChIKey: INNKKSJCGPMIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)thiophen-2-yl]methanol
• IUPAC Traditional name: [5-(trifluoromethyl)thiophen-2-yl]methanol
• Synonyms: [5-(TRIFLUOROMETHYL)THIEN-2-YL]METHANOL

CALCULATED PROPERTIES

• Acid pKa: 14.210126
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1290653
• LogD (pH = 7.4): 2.1290653
• Log P: 2.1290653
• Molar Refractivity: 35.5216 cm^3
• Polarizability: 12.9177 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%