Description

Ethyl 2-bromooctanoate (CAS No. 5445-29-4) is a high-purity brominated ester compound with the molecular formula C₁₀H₁₉BrO₂. This specialized chemical is widely utilized in organic synthesis, pharmaceutical research, and material science due to its reactive bromine moiety and ester functionality. It is supplied as a clear to pale-yellow liquid with a characteristic ester odor, packaged under inert conditions to ensure stability. Suitable for use as an intermediate in nucleophilic substitution reactions, alkylations, and cross-coupling methodologies. Each batch is rigorously analyzed by GC, NMR, and HPLC to guarantee >98% purity, meeting the stringent requirements of research and industrial applications. Store in a cool, dry place away from light and oxidizing agents.

Properties

• CAS Number: 5445-29-4
• Complexity: 137
• IUPAC Name: ethyl 2-bromooctanoate
• InChI: InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3
• InChI Key: JIQJOKSCSVMZAN-UHFFFAOYSA-N
• Exact Mass: 250.05684
• Molecular Formula: C10H19BrO2
• Molecular Weight: 251.16
• SMILES: CCCCCCC(C(=O)OCC)Br
• Topological: 26.3
• Monoisotopic Mass: 250.05684
• Synonyms: Ethyl 2-bromooctanoate, 5445-29-4, Octanoic acid, 2-bromo-, ethyl ester, EINECS 226-647-0, NSC 21989, 226-647-0, jiqjokscsvmzan-uhfffaoysa-n, Ethyl 2-bromocaprylate, ETHYL2-BROMOOCTANOATE, 2-bromooctanoic acid ethyl ester, MFCD00042603, ethyl-2-bromooctanoate, ethyl alpha-bromocaprylate, ethyl (RS)-2-bromooctanoate, Ethyl 2-bromocaprylate, 97%, SCHEMBL1007430, 2-bromo-octanoic acid ethyl ester, 2-Bromo octanoic acid ethyl ester, DTXSID601031644, Octanoic acid, 2-bromoethyl ester, NSC21989, NSC-21989, AKOS015915824, AS-57642, Ethyl 2-bromocaprylate, >=97.0% (GC), NS00044478, D70580

Application

Ethyl 2-bromooctanoate serves as a versatile building block in organic synthesis, particularly in the preparation of branched carboxylic acid derivatives. It is employed in pharmaceutical research for the modification of bioactive molecules and in agrochemical synthesis. The compound is also used in material science for the development of specialty polymers and surfactants. Its reactivity makes it valuable in palladium-catalyzed cross-coupling reactions.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (88.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (88.6%)

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