Coumachlor - ≥98% , CAS No.81-82-3

CAS: 81-82-3 Cat. No.: C122447 Formula: C₁₉H₁₅ClO₄ Molecular Weight: 342.77 Beilstein Registry Number: 6819431 EC Number: 201-378-1

GRADE & PURITY ≥98%

Synonyms

CHEBI:80741 | 3-((alpha-Acetonyl)-4-chlorbenzyl)-4-hydroxycumarin | 3-(1-(4-Cloro-fenil)-3-oxo-butil)-4-idrossicumarina | 3-(1-(P-CHLOROPHENYL)-2-ACETYLETHYL)-4-HYDROXYCOUMARIN | AC-22308 | H10531 | DTXCID6021797 | Q5176191 | EINECS 201-378-1 | 3-(1-(4-Ch

Storage

Room temperature

Shipped In

Normal

Overview

Coumachlor is an anticoagulant rodenticide. It forms complex with zirconium.
Coumachlor was used as internal standard for simultaneous enantioseparation of (+/-)-warfarin by chiral capillary electrochromatography with electrospray ionization mass spectrometry.

Specifications

Synonyms

CHEBI:80741 | 3-((alpha-Acetonyl)-4-chlorbenzyl)-4-hydroxycumarin | 3-(1-(4-Cloro-fenil)-3-oxo-butil)-4-idrossicumarina | 3-(1-(P-CHLOROPHENYL)-2-ACETYLETHYL)-4-HYDROXYCOUMARIN | AC-22308 | H10531 | DTXCID6021797 | Q5176191 | EINECS 201-378-1 | 3-(1-(4-Ch

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504771361

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771361

Canonical Smiles

CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O

IUPAC Name

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

InChIKey

DEKWZWCFHUABHE-UHFFFAOYSA-N

INCHI

1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3

Isomeric SMILES

CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O

WGK Germany

3

RTECS

GN4830000

UN Number

2811

Molecular Weight

342.77

Beilstein

6819431

Reaxy-Rn

1689759

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1689759&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Chlorobenzenes Aryl chlorides Vinylogous acids Heteroaromatic compounds Lactones Ketones Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Halobenzene - Chlorobenzene - Benzenoid - Pyran - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous acid - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organohalogen compound - Carbonyl group - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• External Descriptors: Coumarin rodenticides

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): 168-170°C
• Molecular Weight: 342.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 342.066 Da
• Monoisotopic Mass: 342.066 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 533.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 81-82-3, the molecular formula is C19H15ClO4, and the molecular weight is 342.77 g/mol. InChIKey DEKWZWCFHUABHE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.