1-benzothiophen-5-ylmethanol

• ChemBase ID: 101137
• Molecular Formular: C9H8OS
• Molecular Mass: 164.22422
• Monoisotopic Mass: 164.02958588
• SMILES: c12c(scc1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H8OS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,10H,6H2
• InChIKey: JSYSQUAJOCDMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-5-ylmethanol
• IUPAC Traditional name: 1-benzothiophen-5-ylmethanol
• Synonyms: 1-benzothiophen-5-ylmethanol

Database IDs

• CAS Number: 20532-34-7
• MDL Number: MFCD04972640
• PubChem SID: 162087887
• PubChem CID: 2795446

CALCULATED PROPERTIES

• Acid pKa: 14.925129
• 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: 18.960125 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%