3,4-Dibromothiophene

• CAS: 3141-26-2
• Catalog Number: ACM3141262
• Category: Thiophenes
• Molecular Weight: 241.93g/mol
• Molecular Formula: C4H2Br2S
• Synonyms: Thiophene, 3,4-dibromo-
• IUPAC Name: 3,4-dibromothiophene
• SMILES: C1=C(C(=CS1)Br)Br
• InChI: InChI=1S/C4H2Br2S/c5-3-1-7-2-4(3)6/h1-2H
• InChI Key: VGKLVWTVCUDISO-UHFFFAOYSA-N
• Boiling Point: 221.5 °C
• Melting Point: 4.5 °C
• Flash Point: 90.4°C
• Density: 2.174 g/cm³ at 25 °C(lit.)
• Complexity: 58.7
• Covalently-Bonded Unit Count: 1
• EC Number: 221-546-8
• Exact Mass: 241.82235g/mol
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 7
• Monoisotopic Mass: 239.8244g/mol
• NSC Number: 99007
• Rotatable Bond Count: 0
• XLogP3: 3

Custom Q&A

What is the molecular weight of 3,4-Dibromothiophene?

The molecular weight is 241.93 g/mol.

What is the IUPAC name of 3,4-Dibromothiophene?

The IUPAC name is 3,4-dibromothiophene.

What is the Canonical SMILES of 3,4-Dibromothiophene?

The Canonical SMILES is C1=C(C(=CS1)Br)Br.

What is the InChIKey of 3,4-Dibromothiophene?

The InChIKey is VGKLVWTVCUDISO-UHFFFAOYSA-N.

What is the XLogP3-AA value of 3,4-Dibromothiophene?

The XLogP3-AA value is 3.

How many hydrogen bond donor counts does 3,4-Dibromothiophene have?

It has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 3,4-Dibromothiophene have?

It has 1 hydrogen bond acceptor count.

What is the topological polar surface area of 3,4-Dibromothiophene?

The topological polar surface area is 28.2 Ų.

How many defined atom stereocenter counts does 3,4-Dibromothiophene have?

It has 0 defined atom stereocenter counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 3141-27-3

• 188290-36-0
• 1003-09-4
• 872-31-1
• 3141-26-2

Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 23, p. 8074 - 8078

Upstream Synthesis Route 2

• 3141-25-1

• 3141-26-2

Reference: [1]Lawesson
[Arkiv foer Kemi, 1957, vol. 11, p. 373,379, 380]

Downstream Synthesis Route 1

• 3141-26-2

• 30318-99-1

Reference: [1] Patent: US4398939, 1983, A,

Downstream Synthesis Route 2

• 3141-26-2

• 632-15-5
• 30318-99-1

Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 25, p. 8681 - 8686

Downstream Synthesis Route 3

• 3141-26-2
• 109-72-8
• 60-29-7
• 15719-64-9

• 16694-17-0

Reference: [1]Arkiv foer Kemi,1957,vol. 11,p. 317,322
[2]Arkiv foer Kemi,1957,vol. 11,p. 317,322

Downstream Synthesis Route 4

• 3141-26-2

• 16694-17-0

Reference: [1]Patent: US5498630,1996,A

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