Ethyl 4-chloro-4-oxobutyrate - CAS 14794-31-1

Catalog:	BB010249
Product Name:	Ethyl 4-chloro-4-oxobutyrate
CAS:	14794-31-1
Synonyms:	ethyl 4-chloro-4-oxobutanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 4-chloro-4-oxobutanoate
Description:	Ethyl Succinoyl Chloride, used in the synthesis of bivalent ligands for D2/D3 dopamine receptors. Also used in the preparation of antimicrobial pyrrolo-isoquinolinones.
Molecular Weight:	164.59
Molecular Formula:	C6H9ClO3
Canonical SMILES:	CCOC(=O)CCC(=O)Cl
InChI:	InChI=1S/C6H9ClO3/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3
InChI Key:	IXZFDJXHLQQSGQ-UHFFFAOYSA-N
Boiling Point:	88-90 ℃ (11 mmHg)
Purity:	98 %
Density:	1.155 g/cm³
Appearance:	Clear colourless to yellow liquid
MDL:	MFCD00000751
LogP:	1.09510

Publication Number	Title	Priority Date
WO-2021194326-A1	Aminopyrimidine derivatives and their use as aryl hydrocarbon receptor modulators	20200327
US-11117888-B2	Irreversible inhibitors of pyruvate kinase M2 and the use thereof	20200122
US-2021221801-A1	Irreversible inhibitors of pyruvate kinase M2 and the use thereof	20200122
WO-2021149767-A1	Heterocyclic derivative	20200122
WO-2021023858-A1	TrkB POSITIVE ALLOSTERIC MODULATORS	20190808

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Related Functional Groups

Carbonyl Compounds

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[1035840-45-9]
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[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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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

Complexity:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.0240218
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.0240218
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5