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Methyl 4-bromo-3-fluorothiophene-2-carboxylate - 97%, high purity , CAS No.395664-56-9
Basic Description
Synonyms
Methyl 4-bromo-3-fluorothiophene-2-carboxylate | 395664-56-9 | 2-Thiophenecarboxylic acid, 4-bromo-3-fluoro-, methyl ester | Methyl 4-bromo-3-fluoro-2-thiophenecarboxylate | MFCD10566744 | 4-BroMo-3-fluoro-2-thiophenecarboxylicacidMethylester | SCHEMBL15057811 | DTXSID
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 and derivatives
Alternative Parents
Aryl fluorides Aryl bromides Vinylogous halides Methyl esters Heteroaromatic compounds Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Thiophene carboxylic acid or derivatives - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Aromatic heteromonocyclic 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
methyl 4-bromo-3-fluorothiophene-2-carboxylate
INCHI
InChI=1S/C6H4BrFO2S/c1-10-6(9)5-4(8)3(7)2-11-5/h2H,1H3
InChIKey
WOIOEHSFRAGWFF-UHFFFAOYSA-N
Smiles
COC(=O)C1=C(C(=CS1)Br)F
Isomeric SMILES
COC(=O)C1=C(C(=CS1)Br)F
Molecular Weight
239.06
Reaxy-Rn
8974850
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8974850&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
239.060 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
237.91 Da
Monoisotopic Mass
237.91 Da
Topological Polar Surface Area
54.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
167.000
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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