Ethyl 2-bromobutyrate - CAS 533-68-6

Catalog:	BB028176
Product Name:	Ethyl 2-bromobutyrate
CAS:	533-68-6
Synonyms:	ethyl 2-bromobutanoate

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Computed Properties

IUPAC Name:	ethyl 2-bromobutanoate
Description:	Ethyl 2-bromobutyrate (CAS# 533-68-6) is used in synthetic chemistry as a polymerization initiator. Ethyl 2-bromobutyrate is also used as a reagent to synthesize Efaroxan, an imidazoline α 2-antagonist that stimulated insulin secretion in rat pancreatic cells.
Molecular Weight:	195.05
Molecular Formula:	C6H11BrO2
Canonical SMILES:	CCC(C(=O)OCC)Br
InChI:	InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
InChI Key:	XIMFCGSNSKXPBO-UHFFFAOYSA-N
Boiling Point:	177 ℃
Purity:	99 %
Density:	1.321 g/cm³
MDL:	MFCD00000155
LogP:	1.72300

Publication Number	Title	Priority Date
CN-113511994-A	Preparation method of levetiracetam	20210816
CN-113429387-A	Benzo [ b ] selenophen STING regulating agent, preparation method and application thereof	20210727
CN-112961070-A	Preparation method of L-2-aminobutanamide hydrochloride	20210203
CN-213031871-U	A scraper blade evaporimeter for preparing ethyl bromobutyrate	20200714
CN-213049453-U	Vacuum rectification system for preparing ethyl bromobutyrate	20200714

PMID	Publication Date	Title	Journal
21635695	20110801	Stereoselectivity and conformational stability of haloalkane dehalogenase DbjA from Bradyrhizobium japonicum USDA110: the effect of pH and temperature	The FEBS journal
20518556	20100712	Interpenetrating network hydrogels via simultaneous 'click chemistry' and atom transfer radical polymerization	Biomacromolecules

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GHS Hazard Statement:	H226 (95.92%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	93.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.99424
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	193.99424
Rotatable Bond Count:	4
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2