3-Bromochromone - ≥98%(GC) , CAS No.49619-82-1

CAS: 49619-82-1 Cat. No.: B135925 分子式: C₉H₅BrO₂ 分子量: 225.04 Beilstein Registry Number: 17(5)10,141 EC番号: 676-483-2

GRADE & PURITY ≥98%(GC)

Synonyms

3-bromochromen-4-one | 3-Bromo-4H-chromen-4-one | 4H-1-Benzopyran-4-one,3-bromo- | AS-18862 | 3-Bromo-4H-chromene-4-one | MFCD00017337 | N11981 | B3334 | 3-Bromo-4-oxo-4H-1-benzopyran | 3-Bromo-4H-chromen-4-one # | DTXSID80334592 | AKOS005199054 | 3-Bromo

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

3-bromochromen-4-one | 3-Bromo-4H-chromen-4-one | 4H-1-Benzopyran-4-one,3-bromo- | AS-18862 | 3-Bromo-4H-chromene-4-one | MFCD00017337 | N11981 | B3334 | 3-Bromo-4-oxo-4H-1-benzopyran | 3-Bromo-4H-chromen-4-one # | DTXSID80334592 | AKOS005199054 | 3-Bromo

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

• カノニカル・スマイル: C1=CC=C2C(=C1)C(=O)C(=CO2)Br
• IUPAC Name: 3-bromochromen-4-one
• InChIKey: IQIGYNPOESZBDJ-UHFFFAOYSA-N
• INCHI: 1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
• 異性体SMILES: C1=CC=C2C(=C1)C(=O)C(=CO2)Br
• 分子量: 225.04
• Beilstein: 17(5)10,141
• Reaxy-Rn: 125684
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=125684&ln=

Taxonomic Classification

Taxonomy Tree

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

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

化学的性質と物理的性質

• 融点（°C）: 97 °C
• 分子量: 225.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 223.947 Da
• Monoisotopic Mass: 223.947 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 235.000
• 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