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5-bromo-4-methyl-thiophene-2-carboxylic acid - 97%, high purity , CAS No.54796-53-1
Basic Description
Synonyms
5-Bromo-4-methylthiophene-2-carboxylicacid | AS-48196 | HSHPZFSEXMTXSY-UHFFFAOYSA-N | 5-bromo-4-methyl-2-thiophenecarboxylic acid | DTXSID30619725 | A830371 | MFCD11110671 | AKOS016010837 | SY133724 | 5-Bromo-4-methyl-2-thiophenecarboxylic acid, AldrichCP
Specifications & Purity
≥97%
Shipped In
Normal
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
Alternative Parents
2,3,5-trisubstituted thiophenes Aryl bromides Heteroaromatic compounds Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2,3,5-trisubstituted thiophene - Thiophene carboxylic acid - Aryl halide - Aryl bromide - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid group.
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
5-bromo-4-methylthiophene-2-carboxylic acid
INCHI
InChI=1S/C6H5BrO2S/c1-3-2-4(6(8)9)10-5(3)7/h2H,1H3,(H,8,9)
InChIKey
HSHPZFSEXMTXSY-UHFFFAOYSA-N
Smiles
CC1=C(SC(=C1)C(=O)O)Br
Isomeric SMILES
CC1=C(SC(=C1)C(=O)O)Br
Alternate CAS
54796-53-1
PubChem CID
21899459
Molecular Weight
221.07
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
221.070 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
219.919 Da
Monoisotopic Mass
219.919 Da
Topological Polar Surface Area
65.500 Ų
Heavy Atom Count
10
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
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