AG000K5W

1232028-11-3 | 3-Isoxazolecarboxylic acid, 5-(2-nitrophenyl)-

AG000K5W

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CAS Number	1232028-11-3
Catalog Number	AG000K5W(AGN-PC-0HHO3A)
Chemical Name	3-Isoxazolecarboxylic acid, 5-(2-nitrophenyl)-
IUPAC Name	5-(2-nitrophenyl)-1,2-oxazole-3-carboxylic acid
InChI	InChI=1S/C10H6N2O5/c13-10(14)7-5-9(17-11-7)6-3-1-2-4-8(6)12(15)16/h1-5H,(H,13,14)
InChI Key	MMLOMUSIMLNSCH-UHFFFAOYSA-N
MDL Number	MFCD17179148
Molecular Formula	C10H6N2O5
Molecular Weight	234.1650
SMILES	OC(C1=NOC(C2=C([N+]([O-])=O)C=CC=C2)=C1)=O
Synonyms	5-(2-Nitrophenyl)isoxazole-3-carboxylic acid, 1232028-11-3, 5-(2-nitrophenyl)-1,2-oxazole-3-carboxylic acid, SCHEMBL2819755, MMLOMUSIMLNSCH-UHFFFAOYSA-N, 6242AJ, MFCD17179148, ZINC89064131, AKOS017551480, TRA0046420, AS-32250, DA-18238, SY015159, AJ-128252, TC-307758, FT-0736363, 5-(2-nitrophenyl)-3-Isoxazolecarboxylic acid, Z-4278, 3-Isoxazolecarboxylic acid, 5-(2-nitrophenyl)-, 5-(2-nitro-phenyl)-isoxazole-3-carboxylic acid, MFCD17179148 (97+%), Z1945984083, C10H6N2O5, 2365-85-7, 61510-09-6,

Complexity	316
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	234.028g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	234.167g/mol
Monoisotopic Mass	234.028g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	109A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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