Methyl 2-chloroacetoacetate - CAS 4755-81-1

Catalog:	BB026346
Product Name:	Methyl 2-chloroacetoacetate
CAS:	4755-81-1
Synonyms:	methyl 2-chloro-3-oxobutanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-chloro-3-oxobutanoate
Description:	Methyl 2-chloroacetoacetate (CAS# 4755-81-1) is a useful reagent for organic synthesis. It is used in the synthesis of triazoles derivatives through dipolar cycloaddition of oximes with nitrilimines.
Molecular Weight:	150.56
Molecular Formula:	C5H7ClO3
Canonical SMILES:	CC(=O)C(C(=O)OC)Cl
InChI:	InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
InChI Key:	GYQRIAVRKLRQKP-UHFFFAOYSA-N
Boiling Point:	137 ℃
Density:	1.236 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00008757
LogP:	0.35580

Publication Number	Title	Priority Date
US-2021299100-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
WO-2021186324-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
WO-2021154842-A1	Compounds, compositions and methods for stabilizing transthyretin and inhibiting transthyretin misfolding	20200128
WO-2020228577-A1	Pyridazinone derivative and use thereof	20190510
WO-2018229683-A1	5,6-fused-bicyclic compounds and compositions for the treatment of parasitic diseases	20170615

PMID	Publication Date	Title	Journal
22091000	20110801	1-Chloro-1-[(4-meth-oxy-phen-yl)hydrazinyl-idene]propan-2-one	Acta crystallographica. Section E, Structure reports online
22091001	20110801	1-Chloro-1-[(4-chloro-phen-yl)hydrazinyl-idene]propan-2-one	Acta crystallographica. Section E, Structure reports online
22091002	20110801	1-Chloro-1-[(4-nitro-phen-yl)hydrazinyl-idene]propan-2-one	Acta crystallographica. Section E, Structure reports online
22091003	20110801	1-Chloro-1-[(4-methyl-phen-yl)hydrazinyl-idene]propan-2-one	Acta crystallographica. Section E, Structure reports online
16092879	20050818	Chemoselective arylamidine cyclizations: mild formation of 2-arylimidazole-4-carboxylic acids	Organic letters

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Carbonyl Compounds

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[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide

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GHS Hazard Statement:	H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	132
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	150.0083718
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	150.0083718
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7