Ethyl-2-amino-benzo(b)thiophene-3-carboxylate - CAS 7311-95-7

Catalog:	BB043233
Product Name:	Ethyl-2-amino-benzo(b)thiophene-3-carboxylate
CAS:	7311-95-7
Synonyms:	Ethyl 2-aminobenzo[b]thiophene-3-carboxylate; 2-Amino-benzo[b]thiophene-3-carboxylic acid ethyl ester

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	ethyl 2-amino-1-benzothiophene-3-carboxylate
Description:	Ethyl-2-amino-benzo(b)thiophene-3-carboxylate (CAS# 7311-95-7 ) is a useful research chemical.
Molecular Weight:	221.28
Molecular Formula:	C11H11NO2S
Canonical SMILES:	CCOC(=O)C1=C(SC2=CC=CC=C21)N
InChI:	InChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3
InChI Key:	XNASJEQIJMDBQN-UHFFFAOYSA-N
Purity:	97.0 %
MDL:	MFCD00102506

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Related Functional Groups

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Benzofuran/Benzothiophene

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6-Methylbenzo[b]thiophene
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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	247
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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	221.05104977
Rotatable Bond Count:	3
Topological Polar Surface Area:	80.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7