1-benzothiophen-7-ylmethanol

• ChemBase ID: 76019
• Molecular Formular: C9H8OS
• Molecular Mass: 164.22422
• Monoisotopic Mass: 164.02958588
• SMILES: s1c2c(cccc2CO)cc1
• Canonical SMILES: OCc1cccc2c1scc2
• InChI: InChI=1S/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2
• InChIKey: AQJJFNFAYMLSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-7-ylmethanol
• IUPAC Traditional name: 1-benzothiophen-7-ylmethanol
• Synonyms: benzo[b]thien-7-ylmethanol; 1-(Benzothien-7-yl)methanol; 7-(Hydroxymethyl)benzo[b]thiophene 97%

Database IDs

• CAS Number: 51830-53-6
• MDL Number: MFCD08572209
• PubChem SID: 162040937
• PubChem CID: 16640611

CALCULATED PROPERTIES

• Acid pKa: 15.024767
• 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: 18.962555 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76.5-78°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%