Methyl 4-(4-Bromophenoxy)benzoate - ≥95% , CAS No.21120-75-2

CAS: 21120-75-2 Cat. No.: M1052582 PubChem CID: 15230376

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)Br
• IUPAC Name: methyl 4-(4-bromophenoxy)benzoate
• InChIKey: GVUFCGJTPGPJRO-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrO3/c1-17-14(16)10-2-6-12(7-3-10)18-13-8-4-11(15)5-9-13/h2-9H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)Br
• Alternate CAS: 21120-75-2
• PubChem CID: 15230376

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Bromobenzenes Aryl bromides Methyl esters Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
• 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: 307.140 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 305.989 Da
• Monoisotopic Mass: 305.989 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 266.000
• 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