4-Chloro-3-formyl-6-methylcoumarin - ≥97% , CAS No.51069-84-2

CAS: 51069-84-2 Cat. No.: C469287 Peso molecular: 222.62 Número EC: 622-705-8

GRADE & PURITY ≥97%

Synonyms

SCHEMBL3196866 | A937240 | DTXSID70361493 | 4-chloro-6-methyl-2-oxochromene-3-carbaldehyde | AKOS015916676 | 4-Chloro-3-formyl-6-methylcoumarin | 4-Chloro-3-formyl-6-methylcoumarin, 97% | HXSVKJZDKJJYAF-UHFFFAOYSA-N | 4-Chloro-6-methyl-2-oxo-2H-chromene-3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

SCHEMBL3196866 | A937240 | DTXSID70361493 | 4-chloro-6-methyl-2-oxochromene-3-carbaldehyde | AKOS015916676 | 4-Chloro-3-formyl-6-methylcoumarin | 4-Chloro-3-formyl-6-methylcoumarin, 97% | HXSVKJZDKJJYAF-UHFFFAOYSA-N | 4-Chloro-6-methyl-2-oxo-2H-chromene-3

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1)OC(=O)C(=C2Cl)C=O
• IUPAC Name: 4-chloro-6-methyl-2-oxochromene-3-carbaldehyde
• InChIKey: HXSVKJZDKJJYAF-UHFFFAOYSA-N
• INCHI: 1S/C11H7ClO3/c1-6-2-3-9-7(4-6)10(12)8(5-13)11(14)15-9/h2-5H,1H3
• Isómeros SMILES: CC1=CC2=C(C=C1)OC(=O)C(=C2Cl)C=O
• WGK Alemania: 3
• Peso molecular: 222.62
• Reaxy-Rn: 1571917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1571917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Aryl-aldehydes Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactones Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Aryl-aldehyde - Aryl chloride - Aryl halide - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous halide - Lactone - Oxacycle - Organoheterocyclic compound - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

Propiedades químicas y físicas

• Sensibilidad: Air sensitive
• Punto de fusión (°C): 130-134 °C (lit.)
• Peso molecular: 222.620 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 222.008 Da
• Monoisotopic Mass: 222.008 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 335.000
• 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