1-benzothiophene-5-carbaldehyde

• ChemBase ID: 74513
• Molecular Formular: C9H6OS
• Molecular Mass: 162.20834
• Monoisotopic Mass: 162.01393581
• SMILES: s1ccc2c1ccc(c2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H6OS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
• InChIKey: QHHRWAPVYHRAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-5-carbaldehyde
• IUPAC Traditional name: 1-benzothiophene-5-carbaldehyde
• Synonyms: 5-Formylbenzo[b]thiophene; 1-Benzothiophene-5-carboxaldehyde; Benzo[b]thiophene-5-carboxaldehyde; 1-benzothiophene-5-carbaldehyde

Database IDs

• CAS Number: 10133-30-9
• MDL Number: MFCD05663673
• PubChem SID: 162039432
• PubChem CID: 139097

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: 18.397764 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-57°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%