AG00D82G

55666-41-6 | 2-Nitro-benzoic acid tert-butyl ester

AG00D82G

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CAS Number	55666-41-6
Catalog Number	AG00D82G(AGN-PC-0LIK6D)
Chemical Name	2-Nitro-benzoic acid tert-butyl ester
IUPAC Name	tert-butyl 2-nitrobenzoate
InChI	InChI=1S/C11H13NO4/c1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15/h4-7H,1-3H3
InChI Key	DRGCBGCMYGTVIB-UHFFFAOYSA-N
MDL Number	MFCD06291302
Molecular Formula	C11H13NO4
Molecular Weight	223.2252
SMILES	CC(C)(C)OC(=O)C1=CC=CC=C1[N+]([O-])=O
Synonyms	Tert-butyl 2-nitrobenzoate, 55666-41-6, 2-NITRO-BENZOIC ACID TERT-BUTYL ESTER, 2-nitrobenzoic acid tert-butyl ester, t-butyl nitrobenzoate, AC1NIRLW, t-butyl 2-nitrobenzoate, ACMC-1B01E, SCHEMBL4748764, CTK5A3960, DTXSID10406635, DRGCBGCMYGTVIB-UHFFFAOYSA-N, ZINC6906269, AB1297, ANW-32361, MFCD06291302, AKOS002723484, MB03772, AJ-57031, AS-44558, AX8029052, TC-121106, V6599, K-9927, A830744, Benzoic acid, 2-nitro-, 1,1-dimethylethyl ester, tert-Butyl2-nitrobenzoate, C11H13NO4, CID4860715, 2-NITRO-BENZOICACIDTERT-BUTYLESTER, CJ-13136,

Complexity	277
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	223.084g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	223.228g/mol
Monoisotopic Mass	223.084g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	72.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

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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