AG003HSQ

861593-27-3 | 3-(Methoxycarbonyl)-2-nitrobenzoic acid

AG003HSQ

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CAS Number	861593-27-3
Catalog Number	AG003HSQ(AGN-PC-04Q5YG)
Chemical Name	3-(Methoxycarbonyl)-2-nitrobenzoic acid
IUPAC Name	3-methoxycarbonyl-2-nitrobenzoic acid
InChI	InChI=1S/C9H7NO6/c1-16-9(13)6-4-2-3-5(8(11)12)7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChI Key	NUULGBPUCNUUQD-UHFFFAOYSA-N
MDL Number	MFCD08690069
Molecular Formula	C9H7NO6
Molecular Weight	225.1550
SMILES	O=C(O)C1=CC=CC(C(OC)=O)=C1[N+]([O-])=O
Synonyms	861593-27-3, 3-(Methoxycarbonyl)-2-nitrobenzoic acid, 2-Nitroisophthalic Acid Monomethyl Ester, AK-85706, 2-Nitro-Isophthalic acid monomethyl ester, SCHEMBL6551228, CTK5F6324, KS-00000CML, DTXSID50646614, 2-NitroisophthalicAcidMonomethylEster, 5595AJ, MFCD08690069, ZINC14985561, 3-methoxycarbonyl-2-nitrobenzoic acid, AKOS015904004, TRA0027142, AJ-66352, DS-18097, SY010916, AX8077729, TC-307141, CS-0040704, Z-4095, MFCD08690069 (97+%), I14-17743, 1,3-Benzenedicarboxylicacid, 2-nitro-, 1-methyl ester, C9H7NO6, 884494-74-0,

Complexity	310
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	225.027g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	225.156g/mol
Monoisotopic Mass	225.027g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	109A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

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

Lot Number