Coumachlor - ≥98% , CAS No.81-82-3

CAS: 81-82-3 Cat. No.: C122447 Formula: C₁₉H₁₅ClO₄ Peso molecolare: 342.77 Beilstein Registry Number: 6819431 Numero EC: 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

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504771361
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771361
• Sorrisi canonici: 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
• Isomeri SMILES: CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O
• WGK Germania: 3
• RTECS: GN4830000
• Numero UN: 2811
• Peso molecolare: 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
    • Classe Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 168-170°C
• Peso molecolare: 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

Domande frequenti

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.