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2-Ethylhexyl 4,6-dibromo-3-fluorothieno[3,2-c ]thiophene-2-carboxylate - >98%(HPLC), high purity , CAS No.1237479-39-8
Basic Description
Synonyms
1237479-38-7 | 2-Ethylhexyl 4,6-dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate | 1237479-39-8 | 2-ETHYLHEXYL-4,6-DIBROMO-3-FLUOROTHIENO[3,4-B]THIOPHENE-2-CARBOXYLATE | 2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate | C15H17Br2FO2S2 | Thie
Specifications & Purity
≥98%(HPLC)
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiophenes
Subclass
Thiophene carboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Thiophene carboxylic acids and derivatives
Alternative Parents
Aryl fluorides Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Thiophene carboxylic acid or derivatives - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
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.
Names and Identifiers
IUPAC Name
2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate
INCHI
InChI=1S/C15H17Br2FO2S2/c1-3-5-6-8(4-2)7-20-15(19)12-10(18)9-11(21-12)14(17)22-13(9)16/h8H,3-7H2,1-2H3
InChIKey
SOEJTOAKIMQIGL-UHFFFAOYSA-N
Smiles
CCCCC(CC)COC(=O)C1=C(C2=C(SC(=C2S1)Br)Br)F
Isomeric SMILES
CCCCC(CC)COC(=O)C1=C(C2=C(SC(=C2S1)Br)Br)F
Reaxy-Rn
21362447
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21362447&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
472.200 g/mol
XLogP3
8.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
8
Exact Mass
471.9 Da
Monoisotopic Mass
469.902 Da
Topological Polar Surface Area
82.800 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
389.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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