AG003MXE

22871-55-2 | 5-Nitroisophthalic acid monoethyl ester

AG003MXE

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CAS Number	22871-55-2
Catalog Number	AG003MXE(AGN-PC-01VV9G)
Chemical Name	5-Nitroisophthalic acid monoethyl ester
EC Number	245-273-9
IUPAC Name	3-ethoxycarbonyl-5-nitrobenzoic acid
InChI	InChI=1S/C10H9NO6/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)11(15)16/h3-5H,2H2,1H3,(H,12,13)
InChI Key	HOYHBDFTELAGGG-UHFFFAOYSA-N
MDL Number	MFCD00130051
Molecular Formula	C10H9NO6
Molecular Weight	239.1816
SMILES	CCOC(C1=CC([N+]([O-])=O)=CC(C(O)=O)=C1)=O
Synonyms	22871-55-2, 3-(ethoxycarbonyl)-5-nitrobenzoic acid, 5-Nitroisophthalic Acid Monoethyl Ester, Monoethyl 5-nitroisophthalate, Ethyl hydrogen 5-nitroisophthalate, 3-ethoxycarbonyl-5-nitrobenzoic acid, 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester, 5-Nitroisophthalic acid, monoethyl ester, EINECS 245-273-9, ACMC-1CHTX, AC1L3ISC, AC1Q5AKS, Monoethyl5-Nitroisophthalate, SCHEMBL584234, 1,3-Benzenedicarboxylic acid, 5-nitro-, monoethyl ester, CTK4F0358, HOYHBDFTELAGGG-UHFFFAOYSA-N, ethyl hydrogen 5-nitro-isophthalate, ZINC2504553, MFCD00130051, 3-ethoxycarbonyl-5-nitro-benzoic acid, 5-nitroisophtalic acid monoethyl ester, AKOS000121224, MCULE-4029790660, NE11276, VZ35677, KS-000016P6, U702, TC-168248, FT-0620713, N0676, A816393, W-110551, 1,3-Benzenedicarboxylicacid, 5-nitro-, 1-ethyl ester, Z271004868, 5-Nitro-1,3-benzenedicarboxylic acid hydrogen 1-ethyl ester, C10H9NO6, C10-H9-N-O6, CID89872, AR-1E7671, Isophthalic acid, 5-nitro-, monoethyl ester, 23464-46-2,

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	1.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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