Ethyl 3-(4-chlorophenyl)propiolate - ≥97% , CAS No.20026-96-4

CAS: 20026-96-4 Cat. No.: E587980 Molecular Weight: 208.64

GRADE & PURITY ≥97%

Synonyms

4-(Chlorophenyl)propynoic acid ethyl ester | PSAMQLWFJMRMOG-UHFFFAOYSA-N | EN300-743516 | InChI=1/C11H9ClO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2H2,1H | A814177 | DS-8752 | MFCD00456510 | ethyl 3-(4-chlorophenyl)propalate | J-521311 | ethyl 3-(4

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

4-(Chlorophenyl)propynoic acid ethyl ester | PSAMQLWFJMRMOG-UHFFFAOYSA-N | EN300-743516 | InChI=1/C11H9ClO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4, 6-7H, 2H2, 1H | A814177 | DS-8752 | MFCD00456510 | ethyl 3-(4-chlorophenyl)propalate | J-521311 | ethyl 3-(4

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C#CC1=CC=C(C=C1)Cl
• IUPAC Name: ethyl 3-(4-chlorophenyl)prop-2-ynoate
• InChIKey: PSAMQLWFJMRMOG-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C#CC1=CC=C(C=C1)Cl
• Molecular Weight: 208.64
• Reaxy-Rn: 1872826
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1872826&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Fatty acid esters Aryl chlorides Ynoate esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Fatty acid ester - Aryl chloride - Aryl halide - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 208.640 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 208.029 Da
• Monoisotopic Mass: 208.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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