AG003BWK

61312-84-3 | 4-Nitrobenzyl 3-oxobutanoate

AG003BWK

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CAS Number	61312-84-3
Catalog Number	AG003BWK(AGN-PC-0KKO9Z)
Chemical Name	4-Nitrobenzyl 3-oxobutanoate
EC Number	612-114-3
IUPAC Name	(4-nitrophenyl)methyl 3-oxobutanoate
InChI	InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3
InChI Key	KQPGVCMZXFBYMM-UHFFFAOYSA-N
MDL Number	MFCD00799237
Molecular Formula	C11H11NO5
Molecular Weight	237.2087
SMILES	CC(=O)CC(=O)OCC1=CC=C(C=C1)[N+]([O-])=O
Synonyms	61312-84-3, 4-Nitrobenzyl acetoacetate, 4-nitrobenzyl 3-oxobutanoate, (4-nitrophenyl)methyl 3-oxobutanoate, p-nitrobenzyl acetoacetate, AK111412, Butanoic acid, 3-oxo-, (4-nitrophenyl)methyl ester, ACMC-209mrc, AC1MC3RN, KSC493O5D, Acetoacetic acid 4-nitrobenzyl, Para Nitro Benzyl Acetoacetate, SCHEMBL5765803, CTK3J3751, KS-00000GMX, DTXSID90375411, KQPGVCMZXFBYMM-UHFFFAOYSA-N, ZINC4290322, Acetoacetic Acid 4-Nitrobenzyl Ester, ANW-33766, CN-231, CN0012, MFCD00799237, (4-Nitrophenyl)methyl-3-oxobutanoate, AKOS015890400, AN-6857, MCULE-2748288962, RP03975, RP23317, TRA0085889, VZ29537, AJ-50318, AS-15175, CC-20101, CJ-11889, O365, SC-13281, AX8013952, RT-001678, FT-0640743, N0875, ST24043948, ST51042144, (4-nitrophenyl)methyl 3-oxidanylidenebutanoate, 3-oxobutanoic acid (4-nitrophenyl)methyl ester, 3-oxo-butanoic acid (4-nitrophenyl)methyl ester, 312N843, A833153, C-13878, I01-7006, C11H11NO5, 4-Nitrophenyl)methyl 3-oxobutanoate, (S)-3-Chloro-1-phenyl-1-propanol, ZINC04290322, CID2760918, 100306-34-1,

Complexity	302
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	237.064g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	237.211g/mol
Monoisotopic Mass	237.064g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	89.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

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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