AG004TVG

871332-79-5 | 3-(N-Ethylaminocarbonyl)-5-nitrophenylboronic acid

AG004TVG

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CAS Number	871332-79-5
Catalog Number	AG004TVG(AGN-PC-0VB2EU)
Chemical Name	3-(N-Ethylaminocarbonyl)-5-nitrophenylboronic acid
IUPAC Name	[3-(ethylcarbamoyl)-5-nitrophenyl]boronic acid
InChI	InChI=1S/C9H11BN2O5/c1-2-11-9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,2H2,1H3,(H,11,13)
InChI Key	FWBAGEDRZQWROK-UHFFFAOYSA-N
MDL Number	MFCD07783872
Molecular Formula	C9H11BN2O5
Molecular Weight	238.0050
SMILES	OB(C1=CC([N+]([O-])=O)=CC(C(NCC)=O)=C1)O
Synonyms	871332-79-5, 3-(ethylcarbamoyl)-5-nitrophenylboronic acid, 3-(N-Ethylaminocarbonyl)-5-nitrophenylboronic acid, 3-(N-Ethylaminocarbonyl)-5-nitrobenzeneboronic acid, Boronic acid,B-[3-[(ethylamino)carbonyl]-5-nitrophenyl]-, [3-(ethylcarbamoyl)-5-nitrophenyl]boronic acid, ACMC-209qh9, CTK5F7950, DTXSID80657435, ZX-AT010061, ANW-38587, CE-774, MFCD07783872, OR9419, AKOS015838630, ZINC169745351, RTR-027251, VB10589, CC-12668, 3-Ethylcarbamoyl-5-nitrophenylboronic acid, DB-021718, TR-027251, FT-0644984, V8370, B-5507, [3-(ethylcarbamoyl)-5-nitro-phenyl]boronic acid, A842000, C-14143, I04-2095, C9H11BN2O5, ACN-032642,

Complexity	294
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	238.076g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	238.006g/mol
Monoisotopic Mass	238.076g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P280a-P304+P340-P305+P351+P338-P405-P501a
UN Code

Certificate of Analysis

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