AG004Z7S

850568-16-0 | 4-(2-Cyanoethylaminocarbonyl)phenylboronic acid

AG004Z7S

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CAS Number	850568-16-0
Catalog Number	AG004Z7S(AGN-PC-0UX3KL)
Chemical Name	4-(2-Cyanoethylaminocarbonyl)phenylboronic acid
IUPAC Name	[4-(2-cyanoethylcarbamoyl)phenyl]boronic acid
InChI	InChI=1S/C10H11BN2O3/c12-6-1-7-13-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,15-16H,1,7H2,(H,13,14)
InChI Key	QIZJQVHZGULPAE-UHFFFAOYSA-N
MDL Number	MFCD04115669
Molecular Formula	C10H11BN2O3
Molecular Weight	218.0169
SMILES	O=C(C1=CC=C(B(O)O)C=C1)NCCC#N
Synonyms	850568-16-0, 4-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID, (4-((2-CYANOETHYL)CARBAMOYL)PHENYL)BORONIC ACID, AC1MSSV4, ACMC-209q1g, [4-(2-cyanoethylcarbamoyl)phenyl]boronic Acid, SCHEMBL1642670, CTK5F3947, DTXSID40393701, ANW-38018, MFCD04115669, AKOS015836381, ZINC169745491, AB20360, RTR-026479, 4-(2-cyanoethylcarbamoyl)phenylboronic acid, DB-005310, TR-026479, FT-0080480, FT-0650885, X2404, 4-[(2-cyanoethyl)carbamoyl]phenylboronic acid, B-5618, I04-1870, Boronic acid,B-[4-[[(2-cyanoethyl)amino]carbonyl]phenyl]-, 4-(2-cyanoethylaminocarbonyl)benzeneboronic acid, AldrichCPR, 4- phenylboronicacid, C10H11BN2O3, ACN-042665, CID3564498, 4-(2-Cyanoethylcarbamoyl)benzeneboronic acid,

Complexity	279
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	218.086g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	218.019g/mol
Monoisotopic Mass	218.086g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	93.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H301-H315-H319-H335
Packing Group
Precautionary statements	P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
UN Code	\N

Certificate of Analysis

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