3,4'-Dihexyl-2,2'-bithiophene - ≥96% , CAS No.135926-93-1

CAS: 135926-93-1 Cat. No.: D489044 Molecular Weight: 334.58 Beilstein Registry Number: 4811842

GRADE & PURITY ≥96%

Synonyms

3,4'-Dihexyl-2,2'-bithiophene|135926-93-1|3,4/'-Dihexyl-2,2/'-bithiophene|3-HEXYL-2-(4-HEXYLTHIOPHEN-2-YL)THIOPHENE|MFCD15072161|3,4'-Dihexyl-[2,2']bithiophenyl|2,2'-Bithiophene, 3,4'-dihexyl-|SCHEMBL5572576|DTXSID10463167|FWQMKAFKIYUBKB-UHFFFAOYSA-N|BCP2

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3, 4'-Dihexyl-2, 2'-bithiophene | 135926-93-1 | 3, 4/'-Dihexyl-2, 2/'-bithiophene | 3-HEXYL-2-(4-HEXYLTHIOPHEN-2-YL)THIOPHENE | MFCD15072161 | 3, 4'-Dihexyl-[2, 2']bithiophenyl | 2, 2'-Bithiophene, 3, 4'-dihexyl- | SCHEMBL5572576 | DTXSID10463167 | FWQMKAFKIYUBKB-UHFFFAOYSA-N | BCP2

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCCCCCC1=C(SC=C1)C2=CC(=CS2)CCCCCC
• IUPAC Name: 3-hexyl-2-(4-hexylthiophen-2-yl)thiophene
• InChIKey: FWQMKAFKIYUBKB-UHFFFAOYSA-N
• INCHI: 1S/C20H30S2/c1-3-5-7-9-11-17-15-19(22-16-17)20-18(13-14-21-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
• Isomeric SMILES: CCCCCCC1=C(SC=C1)C2=CC(=CS2)CCCCCC
• Molecular Weight: 334.58
• Beilstein: 4811842
• Reaxy-Rn: 7298830
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7298830&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Bi- and oligothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Bi- and oligothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Bi- and oligothiophenes
• Alternative Parents: Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bithiophene - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon 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

• Sensitivity: Light Sensitive,Air Sensitive,Heat Sensitive
• Refractive Index: 1.553
• Boil Point(°C): 165°C/0.02mmHg
• Molecular Weight: 334.600 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 334.179 Da
• Monoisotopic Mass: 334.179 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 279.000
• 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