Ethyl malonyl chloride - CAS 36239-09-5

Name: Ethyl malonyl chloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	ethyl 3-chloro-3-oxopropanoate
Description:	Ethyl malonyl chloride (CAS# 36239-09-5) is used as a reagent in the synthesis of novel thiadiazoloacrylamide analogs as inhibitors of dengue-2 virus NS2B/NS3 protease. Ethyl Malonyl Chloride is also used as a reagent in the synthesis of quinolone-benzylpiperidine derivatives as acetylcholinesterase inhibitors and antioxidant hybrids for Alzheimer disease.
Molecular Weight:	150.56
Molecular Formula:	C5H7ClO3
Canonical SMILES:	CCOC(=O)CC(=O)Cl
InChI:	InChI=1S/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3
InChI Key:	KWFADUNOPOSMIJ-UHFFFAOYSA-N
Boiling Point:	79-80 °C (25 mmHg)
Purity:	95 %
Density:	1.17 g/cm³
Appearance:	Clear yellow to brown liquid
Storage:	2-8 °C
MDL:	MFCD00000736
LogP:	1.54340

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

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Complexity:	121
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:	4
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3