4,7-Dibromo-5-fluorobenzo[c][1,2,5]thiadiazole

• CAS: 1347736-74-6
• Catalog Number: ACM1347736746-4
• Category: Organic & Printed Electronics
• Molecular Weight: 311.95
• Molecular Formula: C6HBr2FN2S
• Synonyms: 4,7-Dibromo-5-Fluoro-2,1,3-Benzothiadiazole; 5-Fluoro-4,7-Dibromo-[2,1,3]Benzothiadiazole
• IUPAC Name: 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole
• Canonical SMILES: C1=C(C2=NSN=C2C(=C1F)Br)Br
• InChI: InChI=1S/C6HBr2FN2S/c7-2-1-3(9)4(8)6-5(2)10-12-11-6/h1H
• InChI Key: KVZDYOVYIHJETJ-UHFFFAOYSA-N
• Appearance: White solid powder
• Complexity: 185
• Covalently-Bonded Unit Count: 1
• Exact Mass: 311.81907g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 12
• Monoisotopic Mass: 309.82112g/mol
• Rotatable Bond Count: 0
• XLogP3: 3.3

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole.

What is the molecular formula of the compound?

The molecular formula of the compound is C6HBr2FN2S.

What is the molecular weight of the compound?

The molecular weight of the compound is 311.96 g/mol.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C6HBr2FN2S/c7-2-1-3(9)4(8)6-5(2)10-12-11-6/h1H.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is C1=C(C2=NSN=C2C(=C1F)Br)Br.

What is the CAS number of the compound?

The CAS number of the compound is 1347736-74-6.

What is the EC number of the compound?

The EC number of the compound is 802-754-3.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 3.3.

How many hydrogen bond acceptors does the compound have?

The compound has 4 hydrogen bond acceptors.

How many rotatable bonds does the compound have?

The compound has 0 rotatable bonds.

Synthetic Use

Upstream Synthesis Route 1

• 172377-05-8

• 1347736-74-6

Reference: [1]Chemical Communications,2011,vol. 47,p. 11026 - 11028

Upstream Synthesis Route 2

• 1347736-80-4

• 1347736-74-6

Reference: [1]Chemical Communications,2011,vol. 47,p. 11026 - 11028

Upstream Synthesis Route 3

• 1347736-81-5

• 1347736-74-6

Reference: [1]Chemical Communications,2011,vol. 47,p. 11026 - 11028