AG006NKN

913835-51-5 | Ethyl 3-boronocinnamate

AG006NKN

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CAS Number	913835-51-5
Catalog Number	AG006NKN(AGN-PC-0VS7DF)
Chemical Name	Ethyl 3-boronocinnamate
IUPAC Name	[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid
InChI	InChI=1S/C11H13BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8,14-15H,2H2,1H3/b7-6+
InChI Key	UIZGQEYEJKAASO-VOTSOKGWSA-N
MDL Number	MFCD08689480
Molecular Formula	C11H13BO4
Molecular Weight	220.0295
SMILES	O=C(OCC)/C=C/C1=CC(B(O)O)=CC=C1
Synonyms	913835-51-5, (E)-(3-(3-Ethoxy-3-oxoprop-1-en-1-yl)phenyl)boronic acid, Ethyl 3-boronocinnamate, {3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}boronic acid, SCHEMBL2561485, UIZGQEYEJKAASO-VOTSOKGWSA-N, ZX-AT010100, MFCD08689480, OR3310, AKOS015833669, ZINC169745523, AM87418, RTR-028645, AS-55287, AX8230843, ST2402509, TC-132880, TR-028645, V9008, 3-(3-ethoxy-3-oxoprop-1-en-1-yl)phenylboronic acid, I14-24574, [3-(3-ethoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid, 2-Propenoicacid,3-(3-boronophenyl)-,1-ethyl ester,(2E)-(9ci), C11H13BO4, ACN-042722, B-5500, 3-(trans-3-Ethoxy-3-oxo-1-propen-1-yl)benzeneboronic acid, (E)-(3-(3-Ethoxy-3-oxoprop-1-en-1-yl)phenyl)boronicacid,

Complexity	252
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	220.091g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	220.031g/mol
Monoisotopic Mass	220.091g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	66.8A^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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