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4-chloro-α-Cyanocinnamic Acid (Cl-CCA) - ≥98%, high purity , CAS No.20374-46-3
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Subclass
Cinnamic acids
Intermediate Tree Nodes
Not available
Direct Parent
Cinnamic acids
Alternative Parents
Chlorobenzenes Aryl chlorides Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Cinnamic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
INCHI
InChI=1S/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
InChIKey
MXCRRKYUQNHWLJ-VMPITWQZSA-N
Smiles
C1=CC(=CC=C1C=C(C#N)C(=O)O)Cl
Isomeric SMILES
C1=CC(=CC=C1/C=C(\C#N)/C(=O)O)Cl
PubChem CID
2363776
Molecular Weight
207.62
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
191-193°
Molecular Weight
207.610 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
207.009 Da
Monoisotopic Mass
207.009 Da
Topological Polar Surface Area
61.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
294.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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