Methyl 5-(2-bromoacetyl)-2-(phenylmethoxy)benzoate - ≥95% , CAS No.27475-14-5

CAS: 27475-14-5 Cat. No.: M1353097 Molecular Weight: 363.2 EC Number: 608-104-3 PubChem CID: 11824614

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=CC(=C1)C(=O)CBr)OCC2=CC=CC=C2
• IUPAC Name: methyl 5-(2-bromoacetyl)-2-phenylmethoxybenzoate
• InChIKey: AKWQRVIQUREMOK-UHFFFAOYSA-N
• INCHI: 1S/C17H15BrO4/c1-21-17(20)14-9-13(15(19)10-18)7-8-16(14)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=CC(=C1)C(=O)CBr)OCC2=CC=CC=C2
• PubChem CID: 11824614
• Molecular Weight: 363.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Methyl esters Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Methyl ester - Alpha-haloketone - Carboxylic acid ester - Ether - Carboxylic acid derivative - Alkyl halide - Organobromide - Organohalogen compound - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 363.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 362.015 Da
• Monoisotopic Mass: 362.015 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 379.000
• 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