Ethyl 4-bromocrotonate - CAS 37746-78-4

Name: Ethyl 4-bromocrotonate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023403
Product Name:	Ethyl 4-bromocrotonate
CAS:	37746-78-4
Synonyms:	ethyl (E)-4-bromobut-2-enoate

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Computed Properties

IUPAC Name:	ethyl (E)-4-bromobut-2-enoate
Description:	Ethyl 4-bromocrotonate (CAS# 37746-78-4) is a useful reagent for the preparation of penicinotam derivatives for use as anti-inflammatory agents or immunomodulators.
Molecular Weight:	193.04
Molecular Formula:	C6H9BrO2
Canonical SMILES:	CCOC(=O)C=CCBr
InChI:	InChI=1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
InChI Key:	FHGRPBSDPBRTLS-ONEGZZNKSA-N
Boiling Point:	94-95 °C / 12 mmHg (lit.)
Purity:	97 %
Density:	1.402 g/cm³
Appearance:	Clear yellow liquid
MDL:	MFCD00000247
LogP:	1.50060

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2021127404-A1	Tricyclic pyridones and pyrimidones	20191220
CN-112979664-A	Oxygen-containing heterocyclic compound, preparation method and application thereof	20191202
WO-2021062327-A1	Fused pyrimidine compounds, compositions and medicinal applications thereof	20190927
WO-2021047674-A1	Bicyclic compound that acts as crbn protein regulator	20190912
CN-112341457-A	KRAS mutein inhibitors	20190807

PMID	Publication Date	Title	Journal
23125799	20121001	Ethyl 2,4-dimethyl-pyrido[1,2-a]benz-imidazole-3-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
22590334	20120501	Ethyl 2-benzoyl-6-methyl-indolizine-7-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
22219889	20111101	Ethyl 2-methyl-4-phenyl-pyrido[1,2-a]benzimidazole-3-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
18044919	20071221	Diastereoselective production of homoallylic alcohols bearing quaternary centers from gamma-substituted allylic indiums and ketones	The Journal of organic chemistry
16292857	20051125	A short synthesis of (+)-cyclophellitol	The Journal of organic chemistry

Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	191.97859
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	191.97859
Rotatable Bond Count:	4
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5