GRADE & PURITY ≥99%

Synonyms

A816709 | NSC 406890 | Propanoic acid, 2-bromo-2-methyl-, methyl ester | Methyl 2-bromoisobutyrate | Methyl 2-bromo-isobutyrate | methyl2-bromoisobutyrate | EINECS 245-657-6 | EN300-109861 | methyl-2-bromo-2-methylpropanoate | SCHEMBL117832 | Methyl 2-bro

Storage

Room temperature

Shipped In

Normal

Descripción general

Methyl α-bromoisobutyrate was used in Reformatsky reaction to prepare 1,4-disubstituted 3,3-dimethylazetidin-2-ones.
Atom Transfer Radical Polymerization (ATRP) initiator that will generate a polymer with a methyl end group

Specifications

Sinónimos

A816709 | NSC 406890 | Propanoic acid, 2-bromo-2-methyl-, methyl ester | Methyl 2-bromoisobutyrate | Methyl 2-bromo-isobutyrate | methyl2-bromoisobutyrate | EINECS 245-657-6 | EN300-109861 | methyl-2-bromo-2-methylpropanoate | SCHEMBL117832 | Methyl 2-bro

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488186596
• Sonrisas canónicas: CC(C)(C(=O)OC)Br
• IUPAC Name: methyl 2-bromo-2-methylpropanoate
• InChIKey: PQUSVJVVRXWKDG-UHFFFAOYSA-N
• INCHI: 1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3
• Isómeros SMILES: CC(C)(C(=O)OC)Br
• WGK Alemania: 3
• Número ONU: 1993
• Grupo de embalaje: III
• Peso molecular: 181.03
• Beilstein: 1209484
• Reaxy-Rn: 1209484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209484&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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

Propiedades químicas y físicas

• Punto de inflamación (°F): 120.2 °F
• Punto de inflamación (°C): 49 °C
• Peso molecular: 181.030 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 179.979 Da
• Monoisotopic Mass: 179.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.600
• 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

Referencias

1. Xuejun Pan, Weiling Wu, Mo Zhu, Jixian Yang, Zhi-Chao Yan, Lianwei Li.  (2023)  Conformational, crystalline and rheological properties of poly(octadecyl-co-methyl acrylate) statistically random copolymers.  Polymer Chemistry,  14  (9): (1043-1053).  [PMID:] [10.1039/D2PY01213H]

2. Penghong Pang, Xiuhua Sun, Changlu Gao.  (2026)  Hydroxyl-Hydration-Promoted Antifouling Performances of Amphiphilic Nanoparticle-Doped Poly(caprolactone-polydimethylsiloxane) Coatings.  LANGMUIR,      [PMID:] [10.1021/acs.langmuir.6c00622]