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6-Chlorochromone-3-propionic acid - 96%, high purity , CAS No.890090-65-0
Basic Description
Synonyms
3-(6-Chloro-4-oxo-4H-1-benzopyran-3-yl)propanoic acid | AKOS002674432 | 6-Chlorochromone-3-propionic acid | 6-Chlorochromone-3-propionic acid, 96% | 3-(6-Chloro-4-oxo-4H-chromen-3-yl)propanoic acid | 3-(6-chloro-4-oxochromen-3-yl)propanoic acid | MFCD0827
Specifications & Purity
≥96%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
1-benzopyrans
Intermediate Tree Nodes
Not available
Direct Parent
Chromones
Alternative Parents
Pyranones and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chromone - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
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
3-(6-chloro-4-oxochromen-3-yl)propanoic acid
INCHI
InChI=1S/C12H9ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)
InChIKey
YXTVVBLJYNPMJZ-UHFFFAOYSA-N
Smiles
C1=CC2=C(C=C1Cl)C(=O)C(=CO2)CCC(=O)O
Isomeric SMILES
C1=CC2=C(C=C1Cl)C(=O)C(=CO2)CCC(=O)O
WGK Germany
3
Molecular Weight
252.65
Reaxy-Rn
11143761
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11143761&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
252.650 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
252.019 Da
Monoisotopic Mass
252.019 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
364.000
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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