4-Bromo-2-thiophene carboxaldehyde

• CAS: 18791-75-8
• Catalog Number: ACM18791758
• Category: Bromine Series
• Molecular Weight: 191.05g/mol
• Molecular Formula: C5H3BrOS
• IUPAC Name: 4-bromothiophene-2-carbaldehyde
• Canonical SMILES: C1=C(SC=C1Br)C=O
• InChI: InChI=1S/C5H3BrOS/c6-4-1-5(2-7)8-3-4/h1-3H
• InChI Key: PDONIKHDXYHTLS-UHFFFAOYSA-N
• Complexity: 96.4
• Covalently-Bonded Unit Count: 1
• EC Number: 242-577-3
• Exact Mass: 189.9088g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 8
• Monoisotopic Mass: 189.9088g/mol
• Rotatable Bond Count: 1
• XLogP3: 2.1

Custom Q&A

What is the molecular formula of 4-Bromo-2-thiophene carboxaldehyde?

The molecular formula of 4-Bromo-2-thiophene carboxaldehyde is C5H3BrOS.

What is the molecular weight of 4-Bromo-2-thiophene carboxaldehyde?

The molecular weight of 4-Bromo-2-thiophene carboxaldehyde is 191.05 g/mol.

What are some synonyms for 4-Bromo-2-thiophene carboxaldehyde?

Some synonyms for 4-Bromo-2-thiophene carboxaldehyde include 18791-75-8, 4-Bromothiophene-2-carboxaldehyde, and 4-Bromothiophene-2-carbaldehyde.

When was 4-Bromo-2-thiophene carboxaldehyde first created according to the reference?

4-Bromo-2-thiophene carboxaldehyde was first created on July 8, 2005.

What is the InChIKey of 4-Bromo-2-thiophene carboxaldehyde?

The InChIKey of 4-Bromo-2-thiophene carboxaldehyde is PDONIKHDXYHTLS-UHFFFAOYSA-N.

What is the XLogP3-AA value of 4-Bromo-2-thiophene carboxaldehyde?

The XLogP3-AA value of 4-Bromo-2-thiophene carboxaldehyde is 2.1.

How many hydrogen bond acceptors does 4-Bromo-2-thiophene carboxaldehyde have?

4-Bromo-2-thiophene carboxaldehyde has 2 hydrogen bond acceptors.

What is the topological polar surface area of 4-Bromo-2-thiophene carboxaldehyde?

The topological polar surface area of 4-Bromo-2-thiophene carboxaldehyde is 45.3Ų.

How many defined atom stereocenters does 4-Bromo-2-thiophene carboxaldehyde have?

4-Bromo-2-thiophene carboxaldehyde has 0 defined atom stereocenters.

Is the compound canonicalized according to PubChem?

Yes, the compound is canonicalized according to PubChem (release 2021.05.07).

Synthetic Use

Upstream Synthesis Route 1

• 68-12-2

• 18791-75-8

Reference: [1] Patent: CN108467384, 2018, A, . Location in patent: Paragraph 0011; 0012; 0013; 0014; 0015; 0016

Upstream Synthesis Route 2

• 872-31-1
• 68-12-2

• 18791-75-8
• 930-96-1

Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 2, p. 166 - 169
[2] Tetrahedron Letters, 2012, vol. 53, # 2, p. 166 - 169

Upstream Synthesis Route 3

• 98-03-3

• 18791-75-8

Reference: [1] Organic Preparations and Procedures International, 1997, vol. 29, # 4, p. 488 - 494
[2] Organic Letters, 2017, vol. 19, # 18, p. 4854 - 4857
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1167 - 1171
[4] Applied Catalysis A: General, 2019, p. 12 - 24

Downstream Synthesis Route 1

• 18791-75-8

• 16694-18-1

Reference: [1]Patent: WO2003/99805,2003,A1 .Location in patent: Page 150-151

Downstream Synthesis Route 2

• 18791-75-8

• 79757-77-0

Reference: [1]Journal of the American Chemical Society,2007,vol. 129,p. 7523 - 7530

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