4-(Bromomethyl)phenyl acetate - ≥97%,Containing stabilizer , CAS No.52727-95-4

CAS: 52727-95-4 Cat. No.: B193760 Molecular Weight: 229.07 EC Number: 810-876-3

GRADE & PURITY ≥97%, Containing stabilizer

Synonyms

4-Bromomethylphenyl acetate | MFCD17013576 | DTXSID90451325 | A870922 | CCA72795 | 4-(bromomethyl)phenylacetate | [4-(bromomethyl)phenyl] Acetate | MEUWUBXEOFFOOX-UHFFFAOYSA-N | 4-(Bromomethyl)phenyl acetate | A51165 | AKOS022186685 | 4-acetoxybenzyl brom

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-Bromomethylphenyl acetate | MFCD17013576 | DTXSID90451325 | A870922 | CCA72795 | 4-(bromomethyl)phenylacetate | [4-(bromomethyl)phenyl] Acetate | MEUWUBXEOFFOOX-UHFFFAOYSA-N | 4-(Bromomethyl)phenyl acetate | A51165 | AKOS022186685 | 4-acetoxybenzyl brom

Specifications & Purity

≥97%, Containing stabilizer

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC=C(C=C1)CBr
• IUPAC Name: [4-(bromomethyl)phenyl] acetate
• InChIKey: MEUWUBXEOFFOOX-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3
• Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)CBr
• Molecular Weight: 229.07
• Reaxy-Rn: 2088864
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2088864&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Benzyl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Benzyl halide - Benzyl bromide - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl bromide - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 229.070 g/mol
• XLogP3: 2.300
• 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