AG00IAAP

5785-70-6 | Benzoic acid, 4-borono-3-nitro-, 1-ethyl ester

AG00IAAP

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CAS Number	5785-70-6
Catalog Number	AG00IAAP(AGN-PC-0KKVET)
Chemical Name	Benzoic acid, 4-borono-3-nitro-, 1-ethyl ester
IUPAC Name	(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
InChI	InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3
InChI Key	GCDAYMSNTGTFDC-UHFFFAOYSA-N
MDL Number	MFCD02179460
Molecular Formula	C9H10BNO6
Molecular Weight	238.9898
SMILES	CCOC(=O)C1=CC(=C(C=C1)B(O)O)[N+]([O-])=O
Synonyms	4-Ethoxycarbonyl-2-nitrophenylboronic acid, 5785-70-6, (4-ethoxycarbonyl-2-nitrophenyl)boronic acid, ETHYL 4-BORONO-3-NITRABENZOATE, ETHYL 4-BORONO-3-NITROBENZOATE, 4-(ethoxycarbonyl)-2-nitrophenylboronic acid, AC1MCMWG, 4-Ethoxycarbonyl-2-nitrophenylboronicacid, ACMC-1ALQP, AC1Q33ZJ, CHEMBL91674, SCHEMBL4004897, CTK5A7543, KS-00000JIJ, DTXSID00378438, GCDAYMSNTGTFDC-UHFFFAOYSA-N, ZX-AT022630, ANW-32812, CE-178, MFCD02179460, SBB064164, AKOS015838819, ZINC169745600, AB11178, E2998G1, RL04182, VB10266, AK-44003, BC001968, CC-00688, DS-14361, N179, AX8021583, DB-028860, TR-020170, FT-0635852, ST24043699, (4-(ethoxycarbonyl)-2-nitrophenyl)boronic acid, B-8215, Benzoic acid,4-borono-3-nitro-, 1-ethyl ester, 785E706, Benzoic acid, 4-borono-3-nitro-, 1-ethyl ester, C-14248, 3-Nitro-4-(dihydroxyboryl)benzoic acid ethyl ester, J-515274, 4-(ETHOXYCARBONYL)-2-NITROBENZENEBORONIC ACID, 4-Ethoxycarbonyl-2-nitrophenylboronic Acid (contains varying amounts of Anhydride), C9H10BNO6, ACN-032591, CID2773403, 4-Ethoxycarbonyl-2-nitrobenzeneboronic acid, E1203, (4-ethoxycarbonyl-2-nitro-phenyl)boronic Acid,

Complexity	292
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	239.06g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	238.99g/mol
Monoisotopic Mass	239.06g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	113A^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-P305+P351+P338
UN Code

Certificate of Analysis

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