AG001W41

16533-45-2 | 1,2-Benzenedicarboxylic acid, 3-nitro-, 1-ethyl ester

AG001W41

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CAS Number	16533-45-2
Catalog Number	AG001W41(AGN-PC-0O4PN7)
Chemical Name	1,2-Benzenedicarboxylic acid, 3-nitro-, 1-ethyl ester
IUPAC Name	2-ethoxycarbonyl-6-nitrobenzoic acid
InChI	InChI=1S/C10H9NO6/c1-2-17-10(14)6-4-3-5-7(11(15)16)8(6)9(12)13/h3-5H,2H2,1H3,(H,12,13)
InChI Key	SZAOZGFHEAVFMM-UHFFFAOYSA-N
MDL Number	MFCD01365751
Molecular Formula	C10H9NO6
Molecular Weight	239.1816
SMILES	O=C(O)C1=C([N+]([O-])=O)C=CC=C1C(OCC)=O
Synonyms	2-(ETHOXYCARBONYL)-6-NITROBENZOIC ACID, 16533-45-2, AK-63690, 1-Ethyl-3-nitrophthalate, SCHEMBL1096955, Ethyl 2-carboxy-3-nitrobenzoate, SZAOZGFHEAVFMM-UHFFFAOYSA-N, 3-Nitrophthalic acid 2-ethyl ester, KS-00000MX9, 3-Nitro-phthalic acid 1-ethyl ester, MFCD01365751, ZINC91301479, AKOS016011682, CS-W006239, DS-2869, AB0050965, AJ-129685, AX8072450, ST2416207, 4CH-015078, Z4260, M-9735, C10H9NO6, 1,2-Benzenedicarboxylic acid, 3-nitro-, 1-ethyl ester,

Complexity	323
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	239.043g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	239.183g/mol
Monoisotopic Mass	239.043g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	109A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

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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