Tetrabromothiophene - ≥99% , CAS No.3958-03-0

CAS: 3958-03-0 Cat. No.: T101361 Molecular Weight: 399.72 Beilstein Registry Number: 17(5)1,309 EC Number: 223-554-7 PubChem CID: 77565

GRADE & PURITY ≥99%

Synonyms

(2R)-2-amino-3-(1H-imidazol-5-yl)propanoic acid | FT-0635073 | NSC65427 | NSC-65427 | Thiophene, 2,3,4,5-tetrabromo- | Perbromothiophene | AKOS000282033 | NSC 65427 | Bilipurum | AC-4924 | SY048462 | 2,3,4,5-Tetrabromothiophene | 2,3,4,5-Tetrabromo-thioph

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R)-2-amino-3-(1H-imidazol-5-yl)propanoic acid | FT-0635073 | NSC65427 | NSC-65427 | Thiophene, 2, 3, 4, 5-tetrabromo- | Perbromothiophene | AKOS000282033 | NSC 65427 | Bilipurum | AC-4924 | SY048462 | 2, 3, 4, 5-Tetrabromothiophene | 2, 3, 4, 5-Tetrabromo-thioph

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504755191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755191
• Canonical Smiles: C1(=C(SC(=C1Br)Br)Br)Br
• IUPAC Name: 2,3,4,5-tetrabromothiophene
• InChIKey: AVPWUAFYDNQGNZ-UHFFFAOYSA-N
• INCHI: 1S/C4Br4S/c5-1-2(6)4(8)9-3(1)7
• Isomeric SMILES: C1(=C(SC(=C1Br)Br)Br)Br
• WGK Germany: 3
• PubChem CID: 77565
• Molecular Weight: 399.72
• Beilstein: 17(5)1,309
• Reaxy-Rn: 383664

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Thiophenes Heteroaromatic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional group.
• 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

Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water. Soluble in organic solvents.
• Boil Point(°C): 173°C
• Melt Point(°C): 112-116°C
• Molecular Weight: 399.730 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 399.641 Da
• Monoisotopic Mass: 395.645 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 96.700
• 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. Xiaoning Di, Na Li, Meng-Jun Li, Xiaoli Wang, Hai-Long Jiang, Ling-Xi Zhao, Xiangfeng Chen, Jin-Ming Lin, Ru-Song Zhao.  (2022)  Hexagonal boron nitride nanosheets based magnetic solid phase extraction for the extraction of phenoxy carboxylic acid herbicides from water samples followed by high-performance liquid chromatography-tandem mass spectrometry.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36162251] [10.1016/j.chroma.2022.463519]

2. Xiaoxia Tian, Yue Dai, Yuanyuan Cheng, Lingdong Zhang, Rong-Mei Kong, Lian Xia, Cong Kong, Guoliang Li.  (2021)  Combination of pipette tip solid phase extraction and high performance liquid chromatography for determination of plant growth regulators in food samples based on the electrospun covalent organic framework/polyacrylonitrile nanofiber as highly efficient sorbent.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34883355] [10.1016/j.chroma.2021.462692]

3. Long Zhang, Ping Hang, Xi-Yi Zhou, Wen-Jing Qiao, Jian-Dong Jiang.  (2020)  Enantioselective Catabolism of the Two Enantiomers of the Phenoxyalkanoic Acid Herbicide Dichlorprop by Sphingopyxis sp. DBS4.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32530641] [10.1021/acs.jafc.0c01066]