Methyl α-Bromo-2-chlorophenylacetate - ≥98%(GC)(T) , CAS No.85259-19-4

CAS: 85259-19-4 Cat. No.: M158161 Molecular Weight: 263.52 EC Number: 617-693-6

GRADE & PURITY ≥98%(GC)(T)

Synonyms

A-bromo-2-chlorophenylacetate | alpha-bromo-2- chlorophenyl acetic acid methyl ester | J-522586 | SCHEMBL14009484 | DTXSID10444113 | A863633 | methyl alpha-bromo-o-chlorophenylacetate | AM20061111 | FT-0649279 | Methyl ?-Bromo-2-chlorophenylacetate | meth

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

A-bromo-2-chlorophenylacetate | alpha-bromo-2- chlorophenyl acetic acid methyl ester | J-522586 | SCHEMBL14009484 | DTXSID10444113 | A863633 | methyl alpha-bromo-o-chlorophenylacetate | AM20061111 | FT-0649279 | Methyl ?-Bromo-2-chlorophenylacetate | meth

Specifications & Purity

≥98%(GC)(T)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 504765599
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765599
• Canonical Smiles: COC(=O)C(C1=CC=CC=C1Cl)Br
• IUPAC Name: methyl 2-bromo-2-(2-chlorophenyl)acetate
• InChIKey: HMBUCZUZRQQJQD-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrClO2/c1-13-9(12)8(10)6-4-2-3-5-7(6)11/h2-5,8H,1H3
• Isomeric SMILES: COC(=O)C(C1=CC=CC=C1Cl)Br
• Molecular Weight: 263.52
• Reaxy-Rn: 5523317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5523317&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Methyl ester - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Carbonyl group - Alkyl halide - Alkyl bromide - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: Heat Sensitive
• Refractive Index: 1.56
• Flash Point(°C): 124 °C
• Molecular Weight: 263.510 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 261.94 Da
• Monoisotopic Mass: 261.94 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1