1-benzothiophen-3-ol

• ChemBase ID: 796497
• Molecular Formular: C8H6OS
• Molecular Mass: 150.19764
• Monoisotopic Mass: 150.01393581
• SMILES: s1cc(c2ccccc12)O
• Canonical SMILES: Oc1csc2c1cccc2
• InChI: InChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,9H
• InChIKey: XHQBIYCRFVVHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-3-ol
• IUPAC Traditional name: 1-benzothiophen-3-ol
• Synonyms: 3-Hydroxybenzothiophene

Database IDs

• CAS Number: 520-72-9

CALCULATED PROPERTIES

• Acid pKa: 7.7529545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5433652
• LogD (pH = 7.4): 2.392467
• Log P: 2.5457053
• Molar Refractivity: 41.379 cm^3
• Polarizability: 17.103077 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%