3-Chlorocinnamic Acid - ≥98% , CAS No.1866-38-2

CAS: 1866-38-2 Cat. No.: C101735 Molecular Weight: 182.6 Beilstein Registry Number: 9594 EC Number: 217-478-3

GRADE & PURITY ≥98%

Synonyms

(E)-3-CHLOROCINNAMIC ACID | (E)-3-(3-chlorophenyl)prop-2-enoic acid | 2-Propenoic acid, 3-(3-chlorophenyl)-, (2E)- | LS-13583 | (2E)-3-(3-Chlorophenyl)-2-propenoic acid | 3-(3-chlorophenyl)prop-2-enoic acid | EINECS 238-466-4 | SR-01000597227 | Cinnamic a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(E)-3-CHLOROCINNAMIC ACID | (E)-3-(3-chlorophenyl)prop-2-enoic acid | 2-Propenoic acid, 3-(3-chlorophenyl)-, (2E)- | LS-13583 | (2E)-3-(3-Chlorophenyl)-2-propenoic acid | 3-(3-chlorophenyl)prop-2-enoic acid | EINECS 238-466-4 | SR-01000597227 | Cinnamic a

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191294
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191294
• Canonical Smiles: C1=CC(=CC(=C1)Cl)C=CC(=O)O
• IUPAC Name: (E)-3-(3-chlorophenyl)prop-2-enoic acid
• InChIKey: FFKGOJWPSXRALK-SNAWJCMRSA-N
• INCHI: 1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)/C=C/C(=O)O
• WGK Germany: 3
• Molecular Weight: 182.6
• Beilstein: 9594
• Reaxy-Rn: 2044019
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044019&ln=

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: Styrenes Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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

Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 161-164°C
• Molecular Weight: 182.600 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 182.013 Da
• Monoisotopic Mass: 182.013 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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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