Methyl α-Bromophenylacetate - ≥98%(GC) , CAS No.3042-81-7

CAS: 3042-81-7 Cat. No.: M158188 Peso molecular: 229.07 Beilstein Registry Number: 9(4)1684 Número EC: 608-480-9

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID501268424 | J-017953 | methyl 2-phenyl-2-bromoacetate | Phenyl-bromessigsaure-methylester | racemic a-bromophenylacetic acid methyl ester | AE-641/04637003 | Methyl .alpha.-bromo-.alpha.-phenylacetate | s12168 | Tiodifenilamina | (+/-)-methyl alpha-

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Methyl α-bromophenylacetate is an ester. Palladium catalyzed homocoupling reaction of methyl α-bromophenylacetate with 3,5-dimethyl phenyl boronic acid is reported.
Methyl α-bromophenylacetate may be used as initiator during ESR study of atom transfer radical polymerization (ATRP) of methyl methacrylate (MMA) and ethylene glycol dimethacrylate (EGDMA). It may be used as reagent in the homopolymerization of MMA in supercritical carbon dioxide.

Specifications

Sinónimos

DTXSID501268424 | J-017953 | methyl 2-phenyl-2-bromoacetate | Phenyl-bromessigsaure-methylester | racemic a-bromophenylacetic acid methyl ester | AE-641/04637003 | Methyl .alpha.-bromo-.alpha.-phenylacetate | s12168 | Tiodifenilamina | (+/-)-methyl alpha-

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504757133
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757133
• Sonrisas canónicas: COC(=O)C(C1=CC=CC=C1)Br
• IUPAC Name: methyl 2-bromo-2-phenylacetate
• InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
• Isómeros SMILES: COC(=O)C(C1=CC=CC=C1)Br
• WGK Alemania: 3
• Peso molecular: 229.07
• Beilstein: 9(4)1684
• Reaxy-Rn: 1102743
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1102743&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propiedades químicas y físicas

• Sensibilidad: heat sensitive
• Índice de refracción: n20/D 1.553 (lit.)
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 150°C(lit.)
• Punto de ebullición (°C): 172°C/53mmHg(lit.)
• Peso molecular: 229.070 g/mol
• XLogP3: 2.600
• 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: 153.000
• 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

Referencias

1. Shuang Han, Yang Guo, Fubang Huang, Fei Wang, Weidong Zhang.  (2025)  Fully oxygen-tolerant reversible complexation mediated polymerization without external additives.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2025.114124]

2. Chuanwei Lu, Xiaoliang Guo, Chunpeng Wang, Jifu Wang, Fuxiang Chu.  (2020)  Integration of metal-free ATRP and Diels-Alder reaction toward sustainable and recyclable cellulose-based thermoset elastomers.  CARBOHYDRATE POLYMERS,      [PMID:32564832] [10.1016/j.carbpol.2020.116404]