Ethyl 2-(2-Benzothiazolyl)acetate - CAS 29182-42-1

Catalog:	BB020122
Product Name:	Ethyl 2-(2-Benzothiazolyl)acetate
CAS:	29182-42-1
Synonyms:	2-(1,3-benzothiazol-2-yl)acetic acid ethyl ester; ethyl 2-(1,3-benzothiazol-2-yl)acetate

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Computed Properties

IUPAC Name:	ethyl 2-(1,3-benzothiazol-2-yl)acetate
Description:	Ethyl 2-(2-Benzothiazolyl)acetate (CAS# 29182-42-1) is a useful research chemical.
Molecular Weight:	221.28
Molecular Formula:	C11H11NO2S
Canonical SMILES:	CCOC(=O)CC1=NC2=CC=CC=C2S1
InChI:	InChI=1S/C11H11NO2S/c1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h3-6H,2,7H2,1H3
InChI Key:	VYMJUZXFYAREJY-UHFFFAOYSA-N
Boiling Point:	331 °C at 760 mmHg
Density:	1.26 g/cm³
MDL:	MFCD00546397
LogP:	2.40190

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PMID	Publication Date	Title	Journal
20009338	20091201	Silica gel chemically modified with ethyl-2-benzothiazolylacetate for selective extraction of Pb(II) and Cu(II) from real water samples	Analytical sciences : the international journal of the Japan Society for Analytical Chemistry

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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]
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:	235
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.05104977
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	221.05104977
Rotatable Bond Count:	4
Topological Polar Surface Area:	67.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6