3-(Bromoacetyl)coumarin - ≥95%(HPLC) , CAS No.29310-88-1

CAS: 29310-88-1 Cat. No.: B151920 Molecular Weight: 267.08 EC Number: 628-499-6

GRADE & PURITY ≥95%(HPLC)

Synonyms

A819869 | DTXSID80366272 | D78403 | NTYOLVNSXVYRTJ-UHFFFAOYSA-N | 2H-1-Benzopyran-2-one, 3-(bromoacetyl)- | FT-0656407 | SCHEMBL3022073 | 3-(2-bromo-acetyl)-2H-chromen-2-one | 3-(2-bromoacetyl)-2H-chromen-2-one | F0110-0010 | (3-Bromoacetyl)coumarin | 3-(

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

· 3-(bromoacetyl)coumarin oxime via reaction with hydroxylamine hydrochloride in methanol · 3-(bromoacetyl)coumarin-O-methyloxime via reaction with O-benzylhydroxylammonium chloride/diluted HCl in methanol · 3-(bromoacetyl)coumarin-O-benzyloxime via reaction with O-benzyl hydroxylamine hydrochloride in methanol · 3-[2′-(2′′-arylidenehydrazinyl)thiazolyl]coumarins via reaction with benzaldehyde thiosemicarbazones

Specifications

Synonyms

A819869 | DTXSID80366272 | D78403 | NTYOLVNSXVYRTJ-UHFFFAOYSA-N | 2H-1-Benzopyran-2-one, 3-(bromoacetyl)- | FT-0656407 | SCHEMBL3022073 | 3-(2-bromo-acetyl)-2H-chromen-2-one | 3-(2-bromoacetyl)-2H-chromen-2-one | F0110-0010 | (3-Bromoacetyl)coumarin | 3-(

Specifications & Purity

≥95%(HPLC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%(HPLC)

Names and Identifiers

• Pubchem Sid: 488192053
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192053
• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CBr
• IUPAC Name: 3-(2-bromoacetyl)chromen-2-one
• InChIKey: NTYOLVNSXVYRTJ-UHFFFAOYSA-N
• INCHI: 1S/C11H7BrO3/c12-6-9(13)8-5-7-3-1-2-4-10(7)15-11(8)14/h1-5H,6H2
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CBr
• WGK Germany: 3
• Molecular Weight: 267.08
• Reaxy-Rn: 178461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=178461&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Aryl alkyl ketones Pyranones and derivatives Benzenoids Heteroaromatic compounds Alpha-haloketones Lactones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - Pyranone - Pyran - Benzenoid - Alpha-haloketone - Heteroaromatic compound - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 163-168℃
• Molecular Weight: 267.070 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 265.958 Da
• Monoisotopic Mass: 265.958 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 322.000
• 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