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

CAS: 870703-98-3 Cat. No.: B469778 Formule: C₁₂H₉BrO₄ Poids moléculaire: 297.1 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

Sourires canoniques

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)

Isomères SMILES

C1=CC2=C(C=C1Br)C(=O)C(=CO2)CCC(=O)O

WGK Allemagne

3

Poids moléculaire

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
    • 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 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

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.