AG00IBAY

639523-12-9 | 4-Isoxazolecarboxylic acid, 3-ethyl-

AG00IBAY

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CAS Number	639523-12-9
Catalog Number	AG00IBAY(AGN-PC-02IT6H)
Chemical Name	4-Isoxazolecarboxylic acid, 3-ethyl-
IUPAC Name	3-ethyl-1,2-oxazole-4-carboxylic acid
InChI	InChI=1S/C6H7NO3/c1-2-5-4(6(8)9)3-10-7-5/h3H,2H2,1H3,(H,8,9)
InChI Key	GWXJFENAVVNMTA-UHFFFAOYSA-N
MDL Number	MFCD19229970
Molecular Formula	C6H7NO3
Molecular Weight	141.1247
SMILES	O=C(C1=CON=C1CC)O
Synonyms	3-ethylisoxazole-4-carboxylic acid, 639523-12-9, 3-ethyl-1,2-oxazole-4-carboxylic acid, SCHEMBL5272185, GWXJFENAVVNMTA-UHFFFAOYSA-N, 3-ethyl-isoxazole4-carboxylic acid, ZINC82410139, 4-Isoxazolecarboxylic acid, 3-ethyl-, AKOS006376748, CS-12056, SY036419, MFCD19229970 (95%), Z2510259419,

Complexity	137
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	141.042593g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	141.12g/mol
Monoisotopic Mass	141.042593g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	63.3Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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