Methyl (R)-(+)-3-Bromoisobutyrate - ≥96%(GC) , CAS No.110556-33-7

CAS: 110556-33-7 Cat. No.: M158846 Peso molecular: 181.03 Beilstein Registry Number: 1720830 Número EC: 626-384-5

GRADE & PURITY ≥96%(GC)

Synonyms

(R)-(+)-3-Bromoisobutyric Acid Methyl Ester | R-(+)-3-Bromoisobutyric acid methyl ester | D70325 | AMY14329 | DS-12126 | Propanoic acid, 3-bromo-2-methyl-, methyl ester, (2R)- | MFCD00010639 | (R)-3-bromoisobutyric acid methyl ester | methyl (2R)-3-bromo-

Storage

Room temperature

Shipped In

Normal

Descripción general

Methyl (R)-(+)-3-bromo-2-methylpropionate may be used as a reference compound to determine the enantioselectivity of the alkylation reaction of hydrophobic vitamin B12 derivatives.

Specifications

Sinónimos

(R)-(+)-3-Bromoisobutyric Acid Methyl Ester | R-(+)-3-Bromoisobutyric acid methyl ester | D70325 | AMY14329 | DS-12126 | Propanoic acid, 3-bromo-2-methyl-, methyl ester, (2R)- | MFCD00010639 | (R)-3-bromoisobutyric acid methyl ester | methyl (2R)-3-bromo-

Especificaciones y pureza

≥96%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC(CBr)C(=O)OC
• IUPAC Name: methyl (2R)-3-bromo-2-methylpropanoate
• InChIKey: FKWNAVCXZSQYTA-BYPYZUCNSA-N
• INCHI: 1S/C5H9BrO2/c1-4(3-6)5(7)8-2/h4H,3H2,1-2H3/t4-/m0/s1
• Isómeros SMILES: C[C@@H](CBr)C(=O)OC
• WGK Alemania: 3
• Peso molecular: 181.03
• Beilstein: 1720830
• Reaxy-Rn: 969643
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969643&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: Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - 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

• Índice de refracción: 1.455
• Rotación específica [α]: 15°～ 17°(C=NEAT)
• Punto de inflamación (°F): 163.4 °F
• Punto de inflamación (°C): 73 °C
• Punto de ebullición (°C): 85 °C/37 mmHg(lit.)
• Peso molecular: 181.030 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 82.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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