7-Bromochromone-2-carboxylic acid - ≥96% , CAS No.113850-96-7

CAS: 113850-96-7 Cat. No.: B166058 Peso molecular: 269.05 Número EC: 664-325-5

GRADE & PURITY ≥96%

Synonyms

7-Bromochromone-2-carboxylic acid | AKOS005135688 | AS-68106 | 7-Bromo-4-oxo-4H-1-benzopyran-2-carboxylic acid | SCHEMBL18397901 | W18978 | 7-bromo-4-oxochromene-2-carboxylic acid | MB06503 | EN300-7433722 | (2-OXOAZEPAN-1-YL)ACETICACID | 4H-1-Benzopyran-

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

7-Bromochromone-2-carboxylic acid | AKOS005135688 | AS-68106 | 7-Bromo-4-oxo-4H-1-benzopyran-2-carboxylic acid | SCHEMBL18397901 | W18978 | 7-bromo-4-oxochromene-2-carboxylic acid | MB06503 | EN300-7433722 | (2-OXOAZEPAN-1-YL)ACETICACID | 4H-1-Benzopyran-

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504767670
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767670
• Sonrisas canónicas: C1=CC2=C(C=C1Br)OC(=CC2=O)C(=O)O
• IUPAC Name: 7-bromo-4-oxochromene-2-carboxylic acid
• InChIKey: VACMFRPTBQYGGH-UHFFFAOYSA-N
• INCHI: 1S/C10H5BrO4/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-4H,(H,13,14)
• Isómeros SMILES: C1=CC2=C(C=C1Br)OC(=CC2=O)C(=O)O
• WGK Alemania: 3
• Peso molecular: 269.05
• Reaxy-Rn: 10666323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10666323&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Aryl bromide - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organobromide - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive;Heat sensitive;Moisture sensitive
• Punto de fusión (°C): 252-256 °C
• Peso molecular: 269.050 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 267.937 Da
• Monoisotopic Mass: 267.937 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 336.000
• 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