Isothiazol-3(2H)-one - CAS 1003-07-2

Name: Isothiazol-3(2H)-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB000167
Product Name:	Isothiazol-3(2H)-one
CAS:	1003-07-2
Synonyms:	3-isothiazolone; 1,2-thiazol-3-one

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	1,2-thiazol-3-one
Description:	Isothiazol-3(2H)-one (CAS# 1003-07-2) is a useful research chemical.
Molecular Weight:	101.13
Molecular Formula:	C3H3NOS
Canonical SMILES:	C1=CSNC1=O
InChI:	InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
InChI Key:	MGIYRDNGCNKGJU-UHFFFAOYSA-N
Boiling Point:	86.3 °C at 760 mmHg
Density:	1.366 g/cm³
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD09834764
LogP:	0.43640

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[87-88-7]C6H2Cl2O4
Chloranilic acid
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22897783	20120901	A patient's drawing helped the physician to make the correct diagnosis: occupational contact allergy to isothiazolinone	Contact dermatitis
23007105	20120101	Effects of parabens and isothiazolinone on the microbiological quality of baby shampoo: the challenge test	Biocontrol science
21728892	20110901	Kinetic migration of isothiazolinone biocides from paper packaging to Tenax and Porapak	Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment
21353783	20110615	Synthesis and biological testing of novel pyridoisothiazolones as histone acetyltransferase inhibitors	Bioorganic & medicinal chemistry
21394509	20110601	Biocide-containing varnish for the protection of sandstone: comparison of formulations and laboratory test methods	Current microbiology

Complexity:	99
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.99353489
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.99353489
Rotatable Bond Count:	0
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1