5-Bromobenzo[b]thiophene

• CAS: 4923-87-9
• Catalog Number: ACM4923879
• Category: Thiophenes
• Molecular Weight: 213.1g/mol
• Molecular Formula: C8H5BrS
• Synonyms: 5-Bromothianaphthene; 5-bromo-1-benzothiophene
• IUPAC Name: 5-bromo-1-benzothiophene
• Canonical SMILES: C1=CC2=C(C=CS2)C=C1Br
• InChI: InChI=1S/C8H5BrS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H
• InChI Key: RDSIMGKJEYNNLF-UHFFFAOYSA-N
• Boiling Point: 284.7 °C/760mmHg
• Melting Point: 46 °C(lit.)
• Flash Point: 126°C
• Density: 1.649 g/cm³ at 25 °C(lit.)
• Complexity: 126
• Covalently-Bonded Unit Count: 1
• Exact Mass: 211.92953g/mol
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 10
• Monoisotopic Mass: 211.92953g/mol
• Rotatable Bond Count: 0
• XLogP3: 3.8

Custom Q&A

What is the molecular formula of 5-Bromobenzo[b]thiophene?

The molecular formula of 5-Bromobenzo[b]thiophene is C8H5BrS.

What is the molecular weight of 5-Bromobenzo[b]thiophene?

The molecular weight of 5-Bromobenzo[b]thiophene is 213.10 g/mol.

When was 5-Bromobenzo[b]thiophene created in PubChem?

5-Bromobenzo[b]thiophene was created in PubChem on July 19, 2005.

What is the InChIKey of 5-Bromobenzo[b]thiophene?

The InChIKey of 5-Bromobenzo[b]thiophene is RDSIMGKJEYNNLF-UHFFFAOYSA-N.

How many hydrogen bond donor counts does 5-Bromobenzo[b]thiophene have?

5-Bromobenzo[b]thiophene has 0 hydrogen bond donor counts.

What is the XLogP3 value of 5-Bromobenzo[b]thiophene?

The XLogP3 value of 5-Bromobenzo[b]thiophene is 3.8.

What is the topological polar surface area of 5-Bromobenzo[b]thiophene?

The topological polar surface area of 5-Bromobenzo[b]thiophene is 28.2 Ų.

Is 5-Bromobenzo[b]thiophene a canonicalized compound in PubChem?

Yes, 5-Bromobenzo[b]thiophene is a canonicalized compound in PubChem.

How many rotatable bond counts does 5-Bromobenzo[b]thiophene have?

5-Bromobenzo[b]thiophene has 0 rotatable bond counts.

What is the defined atom stereocenter count of 5-Bromobenzo[b]thiophene?

5-Bromobenzo[b]thiophene has 0 defined atom stereocenter count.

Synthetic Use

Upstream Synthesis Route 1

• 7312-10-9

• 4923-87-9

Reference: [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 264 - 281
[2]Journal of the Chemical Society,1957,p. 2624,2628

Downstream Synthesis Route 1

• 4923-87-9

• 20532-28-9

Reference: [1] Organometallics, 2018, vol. 37, # 18, p. 2941 - 2944
[2] Advanced Synthesis and Catalysis, 2013, vol. 355, # 4, p. 627 - 631

Downstream Synthesis Route 2

• 4923-87-9

• 19301-35-0

Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 41, p. 13493 - 13496
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 7, p. 1968 - 1972[3] Angew. Chem., 2018, vol. 130, p. 1986 - 1990,5

Downstream Synthesis Route 3

• 4923-87-9

• 20532-34-7

Reference: [1] Patent: US2014/243349, 2014, A1,

Downstream Synthesis Route 4

• 4923-87-9

• 2060-64-2

Reference: [1]Journal of the Chemical Society,1957,p. 2624,2628
[2]Patent: US2014/243349,2014,A1
[3]Patent: EP3480201,2019,A1

Downstream Synthesis Route 5

• 4923-87-9

• 19492-87-6

Reference: [1]Chemical Communications,2010,vol. 46,p. 2289 - 2291

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