6-Acetyl-2(3H)-benzothiazolone - CAS 133044-44-7

Catalog:	BB007673
Product Name:	6-Acetyl-2(3H)-benzothiazolone
CAS:	133044-44-7
Synonyms:	6-acetyl-3H-1,3-benzothiazol-2-one

Technical Data

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Patents

Computed Properties

IUPAC Name:	6-acetyl-3H-1,3-benzothiazol-2-one
Description:	6-Acetyl-2(3H)-benzothiazolone (CAS# 133044-44-7) is a useful research chemical compound.
Molecular Weight:	193.22
Molecular Formula:	C9H7NO2S
Canonical SMILES:	CC(=O)C1=CC2=C(C=C1)NC(=O)S2
InChI:	InChI=1S/C9H7NO2S/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChI Key:	UFRAIEFXNRTICG-UHFFFAOYSA-N
Melting Point:	190-194 °C
Purity:	95 %
Density:	1.36 g/cm³
Appearance:	White powder
MDL:	MFCD02660572
LogP:	1.79220

Publication Number	Title	Priority Date
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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[17746-05-3]
Undecanoyl chloride
[55441-25-3]
1-(2-Cyanophenyl)urea
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[1016519-61-1]
2-(Methyl-2-pyridylamino)acetic Acid

Oxazole/Thiazole

[120740-06-9]
[(2-chloro-1,3-thiazol-5-yl)methyl](methyl)amine
[1018165-66-6]
2-[(5-(2-Furyl)isoxazol-3-yl)methoxy]acetic acid
[16188-30-0]
4-Thiazolemethanamine
[852227-91-9]
N-Methyl-5-phenyl-3-isoxazolemethanamine hydrochloride
[117043-86-4]
4-(Aminomethyl)thiazole Hydrochloride
[19749-93-0]
Ethyl 2-(2-chloroacetamido)-4-thiazoleacetate

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:	254
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.01974964
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	193.01974964
Rotatable Bond Count:	1
Topological Polar Surface Area:	71.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4