AG005GPT

822-54-8 | isothiazole-4-carbaldehyde

AG005GPT

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CAS Number	822-54-8
Catalog Number	AG005GPT(AGN-PC-0MWUOM)
Chemical Name	isothiazole-4-carbaldehyde
IUPAC Name	1,2-thiazole-4-carbaldehyde
InChI	InChI=1S/C4H3NOS/c6-2-4-1-5-7-3-4/h1-3H
InChI Key	UNRYEXYOMXENNP-UHFFFAOYSA-N
MDL Number	MFCD10700226
Molecular Formula	C4H3NOS
Molecular Weight	113.1377
SMILES	O=CC1=CSN=C1
Synonyms	ISOTHIAZOLE-4-CARBALDEHYDE, 822-54-8, 4-Isothiazolecarboxaldehyde, 1,2-thiazole-4-carbaldehyde, 4-formylisothiazole, SCHEMBL2007866, CTK2I6707, DTXSID70433664, 4169AJ, MFCD10700226, ZINC20443581, AKOS006281821, AB62620, AJ-77683, AS-42064, DA-03102, SC-52867, ST24047458, Z-6838, C4H3NOS, ACN-044588, CID9989239, 4-(1,3-dihydro-2H-isoindol-2-yl)benzoic acid,

Complexity	76.1
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	112.994g/mol
Formal Charge	0
Heavy Atom Count	7
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	113.134g/mol
Monoisotopic Mass	112.994g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	58.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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