Methyl 2-(2,3-dichlorobenzylidene)-3-oxobutanoate - ≥95% , CAS No.74073-22-6

CAS: 74073-22-6 Cat. No.: M194833 Molecular Weight: 273.11 EC Number: 616-044-4

GRADE & PURITY ≥95%

Synonyms

DTXSID10473827 | AC-5619 | A9515 | SCHEMBL10387257 | Methyl-2-(2,3-dichlorbenzyliden)acetoacetate | MFCD00800930 | Methyl 2-(2,3-dichlorobenzylidine)acetoacetate | 2,3-dichlorobenzylideneacetoacetate | Butanoic acid, 2-[(2,3-dichlorophenyl)methylene]-3-ox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID10473827 | AC-5619 | A9515 | SCHEMBL10387257 | Methyl-2-(2, 3-dichlorbenzyliden)acetoacetate | MFCD00800930 | Methyl 2-(2, 3-dichlorobenzylidine)acetoacetate | 2, 3-dichlorobenzylideneacetoacetate | Butanoic acid, 2-[(2, 3-dichlorophenyl)methylene]-3-ox

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C(=CC1=C(C(=CC=C1)Cl)Cl)C(=O)OC
• IUPAC Name: methyl (2E)-2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate
• InChIKey: QQXPSPWWWCQBFM-RMKNXTFCSA-N
• INCHI: 1S/C12H10Cl2O3/c1-7(15)9(12(16)17-2)6-8-4-3-5-10(13)11(8)14/h3-6H,1-2H3/b9-6+
• Isomeric SMILES: CC(=O)/C(=C\C1=C(C(=CC=C1)Cl)Cl)/C(=O)OC
• Molecular Weight: 273.11
• Reaxy-Rn: 2741016
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2741016&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Dichlorobenzenes Fatty acid esters Beta-keto acids and derivatives Aryl chlorides Alpha-branched alpha,beta-unsaturated ketones Methyl esters Enones Enoate esters Acryloyl compounds Ketones Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - 1,2-dichlorobenzene - Halobenzene - Fatty acid ester - Chlorobenzene - Beta-keto acid - Aryl chloride - Aryl halide - Keto acid - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Monocyclic benzene moiety - Benzenoid - Enone - Methyl ester - Acryloyl-group - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Alpha,beta-unsaturated ketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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

Chemical and Physical Properties

• Molecular Weight: 273.110 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 272.001 Da
• Monoisotopic Mass: 272.001 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 339.000
• 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

References

1. Gao Die, Zhu Qingqing, Liu Peng, Zhou Qing, Cheng Xiujie, Liu Li, Xu Junli, Lu Xingmei.  (2023)  Efficient Pretreatment of Corn Straw with Ionic Liquid Composite System.  Journal of Inorganic and Organometallic Polymers and Materials,  33  (7): (2000-2012).  [PMID:] [10.1007/s10904-023-02623-x]