3-(2-bromophenoxy)-4-oxo-4H-chromen-7-yl dimethylcarbamate , CAS No.637749-22-5

CAS: 637749-22-5 Cat. No.: B1277164 Molecular Weight: 404.2

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3Br
• IUPAC Name: [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
• InChIKey: MTNMAUACXVEEMH-UHFFFAOYSA-N
• INCHI: 1S/C18H14BrNO5/c1-20(2)18(22)24-11-7-8-12-15(9-11)23-10-16(17(12)21)25-14-6-4-3-5-13(14)19/h3-10H,1-2H3
• Molecular Weight: 404.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Pyranones and derivatives Bromobenzenes Aryl bromides Carbamate esters Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Organic oxides Organobromides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Phenoxy compound - Phenol ether - Bromobenzene - Halobenzene - Pyranone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Oxacycle - Ether - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 404.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 403.006 Da
• Monoisotopic Mass: 403.006 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 550.000
• 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