(7-fluoro-1-benzothiophen-2-yl)methanol

• ChemBase ID: 44742
• Molecular Formular: C9H7FOS
• Molecular Mass: 182.2146832
• Monoisotopic Mass: 182.02016406
• SMILES: s1c2c(cc1CO)cccc2F
• Canonical SMILES: OCc1cc2c(s1)c(F)ccc2
• InChI: InChI=1S/C9H7FOS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4,11H,5H2
• InChIKey: AAIDUFYGWMUPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-fluoro-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (7-fluoro-1-benzothiophen-2-yl)methanol
• Synonyms: (7-Fluoro-1-benzothiophen-2-yl)methanol

Database IDs

• MDL Number: MFCD11841047
• PubChem SID: 162049505
• PubChem CID: 36995596

CALCULATED PROPERTIES

• Acid pKa: 14.28945
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.357062
• LogD (pH = 7.4): 2.357062
• Log P: 2.357062
• Molar Refractivity: 46.2145 cm^3
• Polarizability: 18.616606 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%