1-benzothiophene-7-carbaldehyde

• ChemBase ID: 75947
• Molecular Formular: C9H6OS
• Molecular Mass: 162.20834
• Monoisotopic Mass: 162.01393581
• SMILES: s1c2c(cccc2C=O)cc1
• Canonical SMILES: O=Cc1cccc2c1scc2
• InChI: InChI=1S/C9H6OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-6H
• InChIKey: WSSVAOKEXMFMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-7-carbaldehyde
• IUPAC Traditional name: 1-benzothiophene-7-carbaldehyde
• Synonyms: benzo[b]thiophene-7-carbaldehyde; 7-Formylbenzo[b]thiophene; Benzo[b]thiophene-7-carboxaldehyde 97%

Database IDs

• CAS Number: 10134-91-5
• MDL Number: MFCD08572207
• PubChem SID: 162040865
• PubChem CID: 10702138

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: 18.403475 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43.5°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%