4H-Cyclopenta[2,1-b:3,4-b']dithiophene - ≥97%(GC) , CAS No.389-58-2

CAS: 389-58-2 Cat. No.: H157314 Molecular Weight: 178.27 EC Number: 875-138-5

GRADE & PURITY ≥97%(GC)

Synonyms

AMY7364 | 4H-Cyclopenta(2,1-b:3,4-b')dithiophene | UITASDKJJNYORO-UHFFFAOYSA-N | W10878 | MFCD20133900 | C3021 | 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene | 4H-Cyclopenta[2,1-b:3,4-b inverted exclamation mark ]dithiophene | 4H-Cyclopent

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AMY7364 | 4H-Cyclopenta(2, 1-b:3, 4-b')dithiophene | UITASDKJJNYORO-UHFFFAOYSA-N | W10878 | MFCD20133900 | C3021 | 3, 11-dithiatricyclo[6.3.0.02, 6]undeca-1(8), 2(6), 4, 9-tetraene | 4H-Cyclopenta[2, 1-b:3, 4-b inverted exclamation mark ]dithiophene | 4H-Cyclopent

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504757054
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757054
• Canonical Smiles: C1C2=C(C3=C1C=CS3)SC=C2
• IUPAC Name: 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• InChIKey: UITASDKJJNYORO-UHFFFAOYSA-N
• INCHI: 1S/C9H6S2/c1-3-10-8-6(1)5-7-2-4-11-9(7)8/h1-4H,5H2
• Isomeric SMILES: C1C2=C(C3=C1C=CS3)SC=C2
• Molecular Weight: 178.27
• Reaxy-Rn: 1239497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1239497&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Thiophenes Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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

• Solubility: Soluble in Toluene
• Sensitivity: heat & air sensitive
• Flash Point(°C): 103.1ºC
• Boil Point(°C): 307.8ºC at 760 mmHg
• Melt Point(°C): 71.0 - 75.0 °C
• Molecular Weight: 178.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.991 Da
• Monoisotopic Mass: 177.991 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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. Lin Yuan, Yingbin Su, Runfeng Zhang, Jie Gao, Bing Yu, Hailin Cong, Youqing Shen.  (2023)  NIR-II organic small molecule probe for labeling lymph nodes and guiding tumor imaging.  TALANTA,      [PMID:37639868] [10.1016/j.talanta.2023.125123]