AG0039BL

334952-07-7 | 4-(Methoxycarbonyl)-2-nitrobenzeneacetic acid methyl ester

AG0039BL

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CAS Number	334952-07-7
Catalog Number	AG0039BL(AGN-PC-03TD20)
Chemical Name	4-(Methoxycarbonyl)-2-nitrobenzeneacetic acid methyl ester
IUPAC Name	methyl 4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate
InChI	InChI=1S/C11H11NO6/c1-17-10(13)6-7-3-4-8(11(14)18-2)5-9(7)12(15)16/h3-5H,6H2,1-2H3
InChI Key	DCDSLKRPXTVJSA-UHFFFAOYSA-N
MDL Number	MFCD18207133
Molecular Formula	C11H11NO6
Molecular Weight	253.2081
SMILES	COC(CC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-])=O
Synonyms	334952-07-7, methyl 4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate, 4-(Methoxycarbonyl)-2-nitrobenzeneacetic acid methyl ester, Methyl 2-(4-methoxycarbonyl-2-nitrophenyl)acetate, METHYL 4-METHOXYCARBONYLMETHYL-3-NITROBENZOATE, 142386-70-7, 4-methoxycarbonylmethyl-3-nitrobenzoic acid methyl ester, Benzeneacetic acid, 4-(methoxycarbonyl)-2-nitro-, methyl ester, SCHEMBL1359984, CTK4C3076, DCDSLKRPXTVJSA-UHFFFAOYSA-N, MFCD18207133, QC-798, ZINC77011490, AKOS016000410, AC-25040, ACM334952077, AS-30106, CJ-21888, DA-17157, AJ-122327, AX8244240, FT-0686237, V5260, Methyl 4-methoxycarbonylmethyl-3-nitro-benzoate, C11H11NO6, Methyl4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate,

Complexity	337
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	253.059g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	253.21g/mol
Monoisotopic Mass	253.059g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	98.4A^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
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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