4-chloro-α-Cyanocinnamic Acid (Cl-CCA) - Moligand™,≥98% , CAS No.20374-46-3

CAS: 20374-46-3 Cat. No.: C699766 Molecular Weight: 207.62 EC Number: 830-876-7 PubChem CID: 2363776

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-(4-Chlorophenyl)-2-cyanoacrylic acid | (E)-3-(4-Chlorophenyl)-2-Cyanoacrylic Acid | (E)-3-(4-Chlorophenyl)-2-Cyano-Prop-2-Enoate | (E)-3-(4-Chlorophenyl)-2-Cyano-Acrylate | Zinc03246533

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-(4-Chlorophenyl)-2-cyanoacrylic acid | (E)-3-(4-Chlorophenyl)-2-Cyanoacrylic Acid | (E)-3-(4-Chlorophenyl)-2-Cyano-Prop-2-Enoate | (E)-3-(4-Chlorophenyl)-2-Cyano-Acrylate | Zinc03246533

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=C(C#N)C(=O)O)Cl
• IUPAC Name: (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
• InChIKey: MXCRRKYUQNHWLJ-VMPITWQZSA-N
• 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+
• Isomeric SMILES: C1=CC(=CC=C1/C=C(\C#N)/C(=O)O)Cl
• PubChem CID: 2363776
• Molecular Weight: 207.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

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