AG0013ET

1375064-66-6 | Benzoic acid, 2-nitro-4-(1H-pyrazol-1-yl)-, ethyl ester

AG0013ET

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CAS Number	1375064-66-6
Catalog Number	AG0013ET(AGN-PC-0WAD38)
Chemical Name	Benzoic acid, 2-nitro-4-(1H-pyrazol-1-yl)-, ethyl ester
IUPAC Name	ethyl 2-nitro-4-pyrazol-1-ylbenzoate
InChI	InChI=1S/C12H11N3O4/c1-2-19-12(16)10-5-4-9(8-11(10)15(17)18)14-7-3-6-13-14/h3-8H,2H2,1H3
InChI Key	GLXZTAMHMOVJEM-UHFFFAOYSA-N
MDL Number	MFCD22205849
Molecular Formula	C12H11N3O4
Molecular Weight	261.2334
SMILES	CCOC(=O)C1=CC=C(C=C1[N+]([O-])=O)N1C=CC=N1
Synonyms	Ethyl 2-Nitro-4-(1-pyrazolyl)benzoate, 1375064-66-6, KS-00000BON, 6698AJ, MFCD22205849, ZINC90470748, AKOS025404339, Ethyl2-Nitro-4-(1-pyrazolyl)benzoate, TRA-0188161, AS-32546, SY019386, TC-308209, Z-4535, MFCD22205849 (97+%), Benzoic acid, 2-nitro-4-(1H-pyrazol-1-yl)-, ethyl ester, C12H11N3O4, 496-69-5,

Complexity	344
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	261.075g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	261.237g/mol
Monoisotopic Mass	261.075g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	89.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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