Benzo[b]thiophene-2-carboxaldehyde

• CAS: 3541-37-5
• Catalog Number: ACM3541375
• Category: Thiophenes
• Molecular Weight: 162.21g/mol
• Molecular Formula: C9H6OS
• Synonyms: 2-Formylbenzo[b]thiophene;2-benzothiophenecarbaldehyde
• IUPAC Name: 1-benzothiophene-2-carbaldehyde
• SMILES: C1=CC=C2C(=C1)C=C(S2)C=O
• InChI: InChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
• InChI Key: NXSVNPSWARVMAY-UHFFFAOYSA-N
• Boiling Point: 135-136°C/8mmHg
• Melting Point: 30-32°C
• Flash Point: >110 °C
• Appearance: Brown Liquid
• Complexity: 158
• Covalently-Bonded Unit Count: 1
• Exact Mass: 162.013936g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 11
• Monoisotopic Mass: 162.013936g/mol
• Rotatable Bond Count: 1
• XLogP3: 2.7

Custom Q&A

What is the molecular formula of Benzo[b]thiophene-2-carboxaldehyde?

The molecular formula of Benzo[b]thiophene-2-carboxaldehyde is C9H6OS.

What is the molecular weight of Benzo[b]thiophene-2-carboxaldehyde?

The molecular weight of Benzo[b]thiophene-2-carboxaldehyde is 162.21 g/mol.

What is the IUPAC name of Benzo[b]thiophene-2-carboxaldehyde?

The IUPAC name of Benzo[b]thiophene-2-carboxaldehyde is 1-benzothiophene-2-carbaldehyde.

What is the InChI for Benzo[b]thiophene-2-carboxaldehyde?

The InChI for Benzo[b]thiophene-2-carboxaldehyde is InChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H.

What is the InChIKey for Benzo[b]thiophene-2-carboxaldehyde?

The InChIKey for Benzo[b]thiophene-2-carboxaldehyde is NXSVNPSWARVMAY-UHFFFAOYSA-N.

What is the canonical SMILES for Benzo[b]thiophene-2-carboxaldehyde?

The canonical SMILES for Benzo[b]thiophene-2-carboxaldehyde is C1=CC=C2C(=C1)C=C(S2)C=O.

What is the CAS number of Benzo[b]thiophene-2-carboxaldehyde?

The CAS number of Benzo[b]thiophene-2-carboxaldehyde is 3541-37-5.

What is the European Community (EC) number of Benzo[b]thiophene-2-carboxaldehyde?

The European Community (EC) number of Benzo[b]thiophene-2-carboxaldehyde is 627-681-2.

What is the ChEMBL ID of Benzo[b]thiophene-2-carboxaldehyde?

The ChEMBL ID of Benzo[b]thiophene-2-carboxaldehyde is CHEMBL3358202.

Is Benzo[b]thiophene-2-carboxaldehyde a canonicalized compound?

Yes, Benzo[b]thiophene-2-carboxaldehyde is a canonicalized compound according to PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 50-00-0
• 95-15-8

• 5381-20-4
• 3541-37-5

Reference: [1] Synlett, 2004, # 9, p. 1575 - 1576

Upstream Synthesis Route 2

• 67-56-1
• 68-12-2
• 95-15-8

• 3541-37-5
• 22913-24-2

Reference: [1] Tetrahedron, 2012, vol. 68, # 24, p. 4701 - 4709

Downstream Synthesis Route 1

• 3541-37-5

• 17890-56-1

Reference: [1] Organic Letters, 2013, vol. 15, # 9, p. 2278 - 2281

Downstream Synthesis Route 2

• 3541-37-5
• 2026-42-8

• 30689-68-0

Reference: [1]Acta Chemica Scandinavica,1996,vol. 50,p. 71 - 76
[2]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 185 - 192

Downstream Synthesis Route 3

• 3541-37-5
• 63909-50-2

• 84258-60-6

Reference: [1]Tominaga, Yoshinori; Pratap, Ram; Castle, Raymond N.; Lee, Milton L.
[Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 871 - 877]

Downstream Synthesis Route 4

• 3541-37-5

• 17890-56-1

Reference: [1]Organic Letters,2013,vol. 15,p. 2278 - 2281

* For details of the synthesis route, please refer to the original source to ensure accuracy.