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

• ChemBase ID: 44741
• Molecular Formular: C9H7FOS
• Molecular Mass: 182.2146832
• Monoisotopic Mass: 182.02016406
• SMILES: s1c(cc2c1ccc(c2)F)CO
• Canonical SMILES: OCc1cc2c(s1)ccc(c2)F
• InChI: InChI=1S/C9H7FOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,11H,5H2
• InChIKey: MLMIMHHVDSBESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (5-fluoro-1-benzothiophen-2-yl)methanol
• Synonyms: (5-Fluoro-1-benzothiophen-2-yl)methanol

Database IDs

• CAS Number: 13771-73-8
• MDL Number: MFCD11841046
• PubChem SID: 162049504
• PubChem CID: 36995594

CALCULATED PROPERTIES

• Acid pKa: 14.390718
• 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: 18.60578 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%