AG00DPSE

479411-96-6 | 3-Bromo-5-cyanophenylboronic acid pinacol ester

AG00DPSE

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CAS Number	479411-96-6
Catalog Number	AG00DPSE(AGN-PC-008FD6)
Chemical Name	3-Bromo-5-cyanophenylboronic acid pinacol ester
IUPAC Name	3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
InChI	InChI=1S/C13H15BBrNO2/c1-12(2)13(3,4)18-14(17-12)10-5-9(8-16)6-11(15)7-10/h5-7H,1-4H3
InChI Key	RXYJIHWLAKWJTK-UHFFFAOYSA-N
MDL Number	MFCD11846465
Molecular Formula	C13H15BBrNO2
Molecular Weight	307.9787
SMILES	N#CC1=CC(B2OC(C)(C)C(C)(C)O2)=CC(Br)=C1
Synonyms	3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, 479411-96-6, 3-Bromo-5-cyanophenylboronic acid pinacol ester, SCHEMBL12522631, CTK4J0495, DTXSID00464885, RXYJIHWLAKWJTK-UHFFFAOYSA-N, ANW-53548, MFCD11846465, AKOS015999355, ZINC169746277, FCH2839952, MB10097, AX8230070, TR-017590, ST24022744, A-3414, (3-BROMO-5-CYANOPHENYL)BORONIC ACID PINACOL ESTER, 3-Bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, 3-Cyano-5-bromophenylboronic acid 1,1,2,2-tetramethylethylene ester, 3-Bromo-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile, CID11404046,

Complexity	360
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	307.038g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	307.982g/mol
Monoisotopic Mass	307.038g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	42.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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