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2-[(5'-Bromo-[2,2'-bithiophen]-5-yl)methylene]malononitrile - >95.0%, high purity , CAS No.704890-84-6
Basic Description
Synonyms
2-((5'-bromo-2,2'-bithiophen-5-yl)methylene)malononitrile | 2-((5'-bromo-[2,2'-bithiophen]-5-yl)methylene)malononitrile | MFCD06214120 | 2-[[5-(5-bromothiophen-2-yl)thiophen-2-yl]methylidene]propanedinitrile | B5458 | T71252 | 2-((5 inverted exclamation m
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
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
2,5-disubstituted thiophenes Aryl bromides Heteroaromatic compounds Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Bithiophene - 2,5-disubstituted thiophene - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiophene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - 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.
Names and Identifiers
Pubchem Sid
504772465
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504772465
IUPAC Name
2-[[5-(5-bromothiophen-2-yl)thiophen-2-yl]methylidene]propanedinitrile
INCHI
InChI=1S/C12H5BrN2S2/c13-12-4-3-11(17-12)10-2-1-9(16-10)5-8(6-14)7-15/h1-5H
InChIKey
GZLRCTASJSGPHL-UHFFFAOYSA-N
Smiles
C1=C(SC(=C1)C2=CC=C(S2)Br)C=C(C#N)C#N
Isomeric SMILES
C1=C(SC(=C1)C2=CC=C(S2)Br)C=C(C#N)C#N
Molecular Weight
321.21
Reaxy-Rn
9703342
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9703342&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
200-204℃
Molecular Weight
321.200 g/mol
XLogP3
4.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
319.908 Da
Monoisotopic Mass
319.908 Da
Topological Polar Surface Area
104.000 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
399.000
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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F23091008