6-Bromochromone-3-propionic acid - ≥97% , CAS No.870703-98-3

CAS: 870703-98-3 Cat. No.: B469778 Summenformel: C₁₂H₉BrO₄ Molekulargewicht: 297.1 EG-Nummer: 685-878-9

GRADE & PURITY ≥97%

Synonyms

SCHEMBL18207426 | DTXSID00584734 | 3-(6-Bromo-4-oxo-4H-1-benzopyran-3-yl)propanoic acid | 3-(6-bromo-4-oxochromen-3-yl)propanoic acid | 3-(6-Bromo-4-oxo-4H-chromen-3-yl)propanoic acid | AKOS002674431 | 6-Bromochromone-3-propionic acid, 97% | F70949 | MFCD

Storage

Room temperature

Specifications

Synonyme

SCHEMBL18207426 | DTXSID00584734 | 3-(6-Bromo-4-oxo-4H-1-benzopyran-3-yl)propanoic acid | 3-(6-bromo-4-oxochromen-3-yl)propanoic acid | 3-(6-Bromo-4-oxo-4H-chromen-3-yl)propanoic acid | AKOS002674431 | 6-Bromochromone-3-propionic acid, 97% | F70949 | MFCD

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC2=C(C=C1Br)C(=O)C(=CO2)CCC(=O)O
• IUPAC Name: 3-(6-bromo-4-oxochromen-3-yl)propanoic acid
• InChIKey: ZMALAWNLBXZMLK-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrO4/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)
• Isomere SMILES: C1=CC2=C(C=C1Br)C(=O)C(=CO2)CCC(=O)O
• WGK Deutschland: 3
• Molekulargewicht: 297.1
• Reaxy-Rn: 11143762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11143762&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Aryl bromide - 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 - Organobromide - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 297.100 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 295.968 Da
• Monoisotopic Mass: 295.968 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% 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 870703-98-3, the molecular formula is C12H9BrO4, and the molecular weight is 297.1 g/mol. InChIKey ZMALAWNLBXZMLK-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.