Coumachlor - ≥98% , CAS No.81-82-3

CAS: 81-82-3 Cat. No.: C122447 Fórmula: C₁₉H₁₅ClO₄ Peso molecular: 342.77 Beilstein Registry Number: 6819431 Número 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504771361
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771361
• Sonrisas canónicas: 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
• Isómeros SMILES: CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O
• WGK Alemania: 3
• RTECS: GN4830000
• Número ONU: 2811
• Peso molecular: 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
    • Clase Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 168-170°C
• Peso molecular: 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

Preguntas frecuentes

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.