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

• ChemBase ID: 54721
• Molecular Formular: C9H7FOS
• Molecular Mass: 182.2146832
• Monoisotopic Mass: 182.02016406
• SMILES: c12c(sc(c1)CO)cccc2F
• Canonical SMILES: OCc1sc2c(c1)c(F)ccc2
• InChI: InChI=1S/C9H7FOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,11H,5H2
• InChIKey: VRHVHHZXYVVURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (4-fluoro-1-benzothiophen-2-yl)methanol
• Synonyms: (4-Fluoro-1-benzothiophen-2-yl)methanol

Database IDs

• MDL Number: MFCD12032275
• PubChem SID: 162059484
• PubChem CID: 53396439

CALCULATED PROPERTIES

• Acid pKa: 14.390623
• 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: 18.608772 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%