6-Chlorochromone-3-propionic acid - ≥96% , CAS No.890090-65-0

CAS: 890090-65-0 Cat. No.: C468217 Formula: C₁₂H₉ClO₄ Peso molecolare: 252.65 Numero EC: 693-789-1

GRADE & PURITY ≥96%

Synonyms

3-(6-Chloro-4-oxo-4H-1-benzopyran-3-yl)propanoic acid | AKOS002674432 | 6-Chlorochromone-3-propionic acid | 6-Chlorochromone-3-propionic acid, 96% | 3-(6-Chloro-4-oxo-4H-chromen-3-yl)propanoic acid | 3-(6-chloro-4-oxochromen-3-yl)propanoic acid | MFCD0827

Storage

Room temperature

Specifications

Sinonimi

3-(6-Chloro-4-oxo-4H-1-benzopyran-3-yl)propanoic acid | AKOS002674432 | 6-Chlorochromone-3-propionic acid | 6-Chlorochromone-3-propionic acid, 96% | 3-(6-Chloro-4-oxo-4H-chromen-3-yl)propanoic acid | 3-(6-chloro-4-oxochromen-3-yl)propanoic acid | MFCD0827

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥96%

Nomi e identificatori

• Sorrisi canonici: C1=CC2=C(C=C1Cl)C(=O)C(=CO2)CCC(=O)O
• IUPAC Name: 3-(6-chloro-4-oxochromen-3-yl)propanoic acid
• InChIKey: YXTVVBLJYNPMJZ-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)
• Isomeri SMILES: C1=CC2=C(C=C1Cl)C(=O)C(=CO2)CCC(=O)O
• WGK Germania: 3
• Peso molecolare: 252.65
• Reaxy-Rn: 11143761
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11143761&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one 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

Proprietà chimiche e fisiche

• Peso molecolare: 252.650 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 252.019 Da
• Monoisotopic Mass: 252.019 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 364.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 890090-65-0, the molecular formula is C12H9ClO4, and the molecular weight is 252.65 g/mol. InChIKey YXTVVBLJYNPMJZ-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.