[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol

• ChemBase ID: 42813
• Molecular Formular: C10H7F3OS
• Molecular Mass: 232.2221896
• Monoisotopic Mass: 232.0169705
• SMILES: C(c1cc2sc(cc2cc1)CO)(F)(F)F
• Canonical SMILES: OCc1cc2c(s1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3OS/c11-10(12,13)7-2-1-6-3-8(5-14)15-9(6)4-7/h1-4,14H,5H2
• InChIKey: GHWDYXJALHFKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol
• IUPAC Traditional name: [6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol
• Synonyms: [6-(Trifluoromethyl)-1-benzothiophen-2-yl]methanol

Database IDs

• MDL Number: MFCD11840966
• PubChem SID: 162047576
• PubChem CID: 40148018

CALCULATED PROPERTIES

• Acid pKa: 14.363005
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0922089
• LogD (pH = 7.4): 3.0922086
• Log P: 3.0922089
• Molar Refractivity: 51.9718 cm^3
• Polarizability: 20.04303 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%