Ethyl 2-bromobutyrate - ≥98% , CAS No.533-68-6

CAS: 533-68-6 Cat. No.: E110204 Formula: C₆H₁₁BrO₂ Molecular Weight: 195.05 Beilstein Registry Number: 969841 EC Number: 208-574-6

GRADE & PURITY ≥98%

Synonyms

Ethyl2-bromobutanoate | Butyric acid, 2-bromo-, ethyl ester | nitrosulfonic acid | J-520413 | SY344658 | Syntaris | 3-Bromo-4-methylnitrobenzene | MFCD00002821 | .ALPHA.-BROMOBUTYRIC ACID ETHYL ESTER [MI] | bromobutyric acid ethyl ester | bromo-butyric ac

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

Ethyl2-bromobutanoate | Butyric acid, 2-bromo-, ethyl ester | nitrosulfonic acid | J-520413 | SY344658 | Syntaris | 3-Bromo-4-methylnitrobenzene | MFCD00002821 | .ALPHA.-BROMOBUTYRIC ACID ETHYL ESTER [MI] | bromobutyric acid ethyl ester | bromo-butyric ac

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755337
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755337
• Canonical Smiles: CCC(C(=O)OCC)Br
• IUPAC Name: ethyl 2-bromobutanoate
• InChIKey: XIMFCGSNSKXPBO-UHFFFAOYSA-N
• INCHI: 1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
• Isomeric SMILES: CCC(C(=O)OCC)Br
• WGK Germany: 3
• UN Number: 1993
• Molecular Weight: 195.05
• Beilstein: 969841
• Reaxy-Rn: 969841
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969841&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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 Sensitive
• x_refractive_index: 1.447
• x_flash_point_drop_fahrenheit: 132.8 °F
• x_flash_point_drop_centigrade: 56 °C
• x_boil_point_char: 177°C
• Molecular Weight: 195.050 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 193.994 Da
• Monoisotopic Mass: 193.994 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 93.100
• 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

References

1. Xing Long, Ya-Shuo Chen, Qian Zheng, Xing-Xiao Xie, Hao Tang, Li-Ping Jiang, Juan-Tao Jiang, Jian-Hua Qiu.  (2019)  Removal of iodine from aqueous solution by PVDF/ZIF-8 nanocomposite membranes.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2019.116488]

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 533-68-6, the molecular formula is C6H11BrO2, and the molecular weight is 195.05 g/mol. InChIKey XIMFCGSNSKXPBO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.