1-benzothiophene-4-carbaldehyde

• ChemBase ID: 288721
• Molecular Formular: C9H6OS
• Molecular Mass: 162.20834
• Monoisotopic Mass: 162.01393581
• SMILES: O=Cc1cccc2c1ccs2
• Canonical SMILES: O=Cc1cccc2c1ccs2
• InChI: InChI=1S/C9H6OS/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-6H
• InChIKey: WTCQKBKVLYOTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-4-carbaldehyde
• IUPAC Traditional name: 1-benzothiophene-4-carbaldehyde
• Synonyms: Benzo[b]thiophene-4-carboxaldehyde

Database IDs

• CAS Number: 10133-25-2
• MDL Number: MFCD18432490
• PubChem SID: 180674252
• PubChem CID: 13985797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.561773
• LogD (pH = 7.4): 2.561773
• Log P: 2.561773
• Molar Refractivity: 45.9821 cm^3
• Polarizability: 18.403694 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%