4,7-Bis(5-bromo-2-thienyl)-2,1,3-benzothiadiazole - ≥95%(HPLC) , CAS No.288071-87-4

CAS: 288071-87-4 Cat. No.: B136537 Molecular Weight: 458.2 EC Number: 683-683-3

GRADE & PURITY ≥95%(HPLC)

Synonyms

DTXSID90625302 | SB66784 | SCHEMBL13902141 | AKOS016011667 | SY053018 | 4,7-Bis(5-bromothiophen-2-yl)benzo[c][1,2,5]thiadiazole | 4,7-bis(5-bromothien-2-yl)-2,1,3-benzothiadiazole | SCHEMBL680041 | AC-33742 | 4,7-Bis(5-bromothiophen-2-yl)-2,1,3-benzothiad

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID90625302 | SB66784 | SCHEMBL13902141 | AKOS016011667 | SY053018 | 4, 7-Bis(5-bromothiophen-2-yl)benzo[c][1, 2, 5]thiadiazole | 4, 7-bis(5-bromothien-2-yl)-2, 1, 3-benzothiadiazole | SCHEMBL680041 | AC-33742 | 4, 7-Bis(5-bromothiophen-2-yl)-2, 1, 3-benzothiad

Specifications & Purity

≥95%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(HPLC)

Names and Identifiers

• Pubchem Sid: 504769217
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769217
• Canonical Smiles: C1=C(C2=NSN=C2C(=C1)C3=CC=C(S3)Br)C4=CC=C(S4)Br
• IUPAC Name: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
• InChIKey: ZIIMIGRZSUYQGW-UHFFFAOYSA-N
• INCHI: 1S/C14H6Br2N2S3/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H
• Isomeric SMILES: C1=C(C2=NSN=C2C(=C1)C3=CC=C(S3)Br)C4=CC=C(S4)Br
• Molecular Weight: 458.2
• Reaxy-Rn: 9277386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9277386&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: 2,5-disubstituted thiophenes Benzenoids Aryl bromides Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - 2,5-disubstituted thiophene - Aryl bromide - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Thiophene - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 247 °C
• Molecular Weight: 458.200 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 457.804 Da
• Monoisotopic Mass: 455.806 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 355.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiaoyi Chen, Sameer Hussain, Yuhai Tang, Xi Chen, Sijie Zhang, Yue Wang, Pei Zhang, Ruixia Gao, Sicen Wang, Yi Hao.  (2022)  Two-in-one platform based on conjugated polymer for ultrasensitive ratiometric detection and efficient removal of perfluoroalkyl substances from environmental water.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:36436641] [10.1016/j.scitotenv.2022.160467]

2. Ziyang He, Ruming Jiang, Wei Long, Hongye Huang, Meiying Liu, Yulin Feng, Naigen Zhou, Hui Ouyang, Xiaoyong Zhang, Yen Wei.  (2020)  Red aggregation-induced emission luminogen and Gd3+ codoped mesoporous silica nanoparticles as dual-mode probes for fluorescent and magnetic resonance imaging.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:32045735] [10.1016/j.jcis.2020.02.009]

3. Haicheng Yang, Yuhong Qi, Zhanping Zhang.  (2026)  Self-healing and self-renewing low surface energy fluorescent antifouling coatings based on dynamic reversible covalent bonds.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2026.108527]