Ethyl (2-methoxybenzoyl)acetate - CAS 41607-95-8

Catalog:	BB024916
Product Name:	Ethyl (2-methoxybenzoyl)acetate
CAS:	41607-95-8
Synonyms:	ethyl 3-(2-methoxyphenyl)-3-oxopropanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-(2-methoxyphenyl)-3-oxopropanoate
Description:	Ethyl (2-methoxybenzoyl)acetate (CAS# 41607-95-8) is a useful research chemical.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	CCOC(=O)CC(=O)C1=CC=CC=C1OC
InChI:	InChI=1S/C12H14O4/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2/h4-7H,3,8H2,1-2H3
InChI Key:	KROPYAVVJDXRPH-UHFFFAOYSA-N
Boiling Point:	307.8 °C at 760 mmHg
Density:	1.144 g/cm³
Appearance:	Colorless to orange liquid
MDL:	MFCD01311633
LogP:	1.83110

Publication Number	Title	Priority Date
AU-2016232330-A1	KV1.3 inhibitors and their medical application	20150313
AU-2016232330-B2	KV1.3 inhibitors and their medical application	20150313
AU-2016232338-A1	Kv1.3 inhibitors and their medical application	20150313
CA-2979501-A1	Kv1.3 inhibitors and their medical application	20150313
CA-2979503-A1	Kv1.3 inhibitors and their medical application	20150313

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Related Functional Groups

Carbonyl Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2