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

• ChemBase ID: 44635
• Molecular Formular: C10H7F3OS
• Molecular Mass: 232.2221896
• Monoisotopic Mass: 232.0169705
• SMILES: c1c(ccc2c1cc(s2)CO)C(F)(F)F
• Canonical SMILES: OCc1cc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H7F3OS/c11-10(12,13)7-1-2-9-6(3-7)4-8(5-14)15-9/h1-4,14H,5H2
• InChIKey: WLNKENBTAMHHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1-benzothiophen-2-yl]methanol
• IUPAC Traditional name: [5-(trifluoromethyl)-1-benzothiophen-2-yl]methanol
• Synonyms: [5-(Trifluoromethyl)-1-benzothiophen-2-yl]methanol

Database IDs

• CAS Number: 951122-90-0
• MDL Number: MFCD11841028
• PubChem SID: 162049398
• PubChem CID: 36995549

CALCULATED PROPERTIES

• Acid pKa: 14.368222
• 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: 20.04263 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%