4-(Bromomethyl)benzoic Acid Methyl Ester - ≥98% , CAS No.2417-72-3

CAS: 2417-72-3 Cat. No.: M123161 Molecular Weight: 229.07 Beilstein Registry Number: 1867272 EC Number: 607-335-7

GRADE & PURITY ≥98%

Synonyms

4-carbomethoxybenzyl bromide | InChI=1/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H | methyl p-(bromomethyl)benzoate | methyl-4(bromomethyl)benzoate | methyl-4-(bromomethyl)benzoate | methyl-4-(bromomethyl)-benzoate | methyl4-(bromomethyl)benzoate

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It is an ester. It is a lachrymator and an important drug intermediate. Ester group is slightly twisted out of the plane of the central aromatic ring in methyl 4-(bromomethyl)benzoate.
It may be used in the synthesis of 9-O-(4-carboxybenzyl)berberine (CBB).

Specifications

Synonyms

4-carbomethoxybenzyl bromide | InChI=1/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H, 6H2, 1H | methyl p-(bromomethyl)benzoate | methyl-4(bromomethyl)benzoate | methyl-4-(bromomethyl)benzoate | methyl-4-(bromomethyl)-benzoate | methyl4-(bromomethyl)benzoate

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758161
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758161
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)CBr
• IUPAC Name: methyl 4-(bromomethyl)benzoate
• InChIKey: NLWBJPPMPLPZIE-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)CBr
• WGK Germany: 3
• Molecular Weight: 229.07
• Beilstein: 1867272
• Reaxy-Rn: 1867272
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1867272&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzyl bromides Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Benzyl bromide - Benzyl halide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkyl halide - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Solubility: Lowly soluble in water, highly soluble in ethanol and ether, not soluble in halogenated organic solvents;Solubility in Toluene almost transparency.
• Sensitivity: air sensitive
• Boil Point(°C): 130-135°C/2mmHg
• Melt Point(°C): 54.0-57.0°C
• Molecular Weight: 229.070 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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

References

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