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4,4,-Dihexyl-4H-cyclopenta[2,1-b ;3,4-b' ]diithiophene - >98%(HPLC), high purity , CAS No.153312-86-8

COA

Grade & Purity:

≥98%(HPLC)

Cas Number: 153312-86-8
PubChem CID: 59426892

In stock

Item Number

D290449

Grouped product items
SKU	Size	Availability	Price	Qty
D290449-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,746.90

Basic Description

Synonyms	4,4-Dihexyl-4H-cyclopenta[1,2-b:5,4-b']dithiophene \| 153312-86-8 \| 7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene \| 4,4-dihexyl-4h-cyclopenta[2,1-b:3,4-b']dithiophene \| SCHEMBL1172970 \| 4H-Cyclopenta[2,1-b:3,4-b']dithiophene, 4,4-dihexyl- \|
Specifications & Purity	≥98%(HPLC)

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
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

Names and Identifiers

IUPAC Name	7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
INCHI	InChI=1S/C21H30S2/c1-3-5-7-9-13-21(14-10-8-6-4-2)17-11-15-22-19(17)20-18(21)12-16-23-20/h11-12,15-16H,3-10,13-14H2,1-2H3
InChIKey	RTOLOMCKXMZOIH-UHFFFAOYSA-N
Smiles	CCCCCCC1(C2=C(C3=C1C=CS3)SC=C2)CCCCCC
Isomeric SMILES	CCCCCCC1(C2=C(C3=C1C=CS3)SC=C2)CCCCCC
Reaxy-Rn	9867777
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9867777&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	346.600 g/mol
XLogP3	9.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	10
Exact Mass	346.179 Da
Monoisotopic Mass	346.179 Da
Topological Polar Surface Area	56.500 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	320.000
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

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