1-benzothiophen-3-ylmethanol

• ChemBase ID: 80591
• Molecular Formular: C9H8OS
• Molecular Mass: 164.22422
• Monoisotopic Mass: 164.02958588
• SMILES: s1cc(c2c1cccc2)CO
• Canonical SMILES: OCc1csc2c1cccc2
• InChI: InChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2
• InChIKey: UYGMKSKKGSUAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-3-ylmethanol
• IUPAC Traditional name: 1-benzothiophen-3-ylmethanol
• Synonyms: Benzo[b]thiophen-3-ylmethanol; 1-benzothiophen-3-ylmethanol

Database IDs

• CAS Number: 5381-24-8
• MDL Number: MFCD02682007
• PubChem SID: 162067711
• PubChem CID: 2776342

CALCULATED PROPERTIES

• Acid pKa: 14.8575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0819209
• LogD (pH = 7.4): 2.0819209
• Log P: 2.0819209
• Molar Refractivity: 46.214 cm^3
• Polarizability: 18.96303 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%