Methyl 3-(2-Chlorophenyl)-3-oxopropionate - CAS 205985-98-4

Catalog:	BB016091
Product Name:	Methyl 3-(2-Chlorophenyl)-3-oxopropionate
CAS:	205985-98-4
Synonyms:	3-(2-chlorophenyl)-3-oxopropanoic acid methyl ester; methyl 3-(2-chlorophenyl)-3-oxopropanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-(2-chlorophenyl)-3-oxopropanoate
Description:	Methyl 3-(2-Chlorophenyl)-3-oxopropionate (CAS# 205985-98-4) is a useful research chemical.
Molecular Weight:	212.63
Molecular Formula:	C10H9ClO3
Canonical SMILES:	COC(=O)CC(=O)C1=CC=CC=C1Cl
InChI:	InChI=1S/C10H9ClO3/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChI Key:	DMVAIJCMWPNOKV-UHFFFAOYSA-N
Boiling Point:	262.6 °C at 760 mmHg
Density:	1.255 g/cm³
MDL:	MFCD00216528
LogP:	2.08580

Publication Number	Title	Priority Date
CN-110642837-A	Pyridine amide compound containing triazole or quinolinone structure and application thereof	20191107
EP-3148972-A1	Pyrazolone derivatives as nitroxyl donors	20140527
EP-3148972-B1	Pyrazolone derivatives as nitroxyl donors	20140527
TW-201625552-A	Pyrazolone derivative as a nitroxide group	20140527
TW-I659950-B	Pyrazolone derivative as a nitroxide group	20140527

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Related Functional Groups

Carbonyl Compounds

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[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[1016519-61-1]
2-(Methyl-2-pyridylamino)acetic Acid

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.0240218
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.0240218
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1