Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate - ≥95% , CAS No.36256-45-8

CAS: 36256-45-8 Cat. No.: M588884 Molecular Weight: 273.08

GRADE & PURITY ≥95%

Synonyms

YRPHNSODVHXAOP-UHFFFAOYSA-N | methyl 5-bromoacetylsalicylate | s11909 | AMY41499 | Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate | DTXSID70469286 | A854313 | MFCD09833483 | Benzoic acid, 5-(bromoacetyl)-2-hydroxy-, methyl ester | EA9Q363KRA | Methyl5-(2-broM

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

YRPHNSODVHXAOP-UHFFFAOYSA-N | methyl 5-bromoacetylsalicylate | s11909 | AMY41499 | Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate | DTXSID70469286 | A854313 | MFCD09833483 | Benzoic acid, 5-(bromoacetyl)-2-hydroxy-, methyl ester | EA9Q363KRA | Methyl5-(2-broM

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=CC(=C1)C(=O)CBr)O
• IUPAC Name: methyl 5-(2-bromoacetyl)-2-hydroxybenzoate
• InChIKey: YRPHNSODVHXAOP-UHFFFAOYSA-N
• INCHI: 1S/C10H9BrO4/c1-15-10(14)7-4-6(9(13)5-11)2-3-8(7)12/h2-4,12H,5H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=CC(=C1)C(=O)CBr)O
• Molecular Weight: 273.08
• Reaxy-Rn: 2649528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2649528&ln=

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: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - O-hydroxybenzoic acid ester - Benzoate ester - Salicylic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Methyl ester - Alpha-haloketone - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Alkyl halide - Organobromide - Organohalogen compound - Organic oxide - Alkyl bromide - 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: 273.080 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.968 Da
• Monoisotopic Mass: 271.968 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 254.000
• 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