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(E)-4-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)vinyl)benzonitrile - 97%, high purity , CAS No.172512-93-5
Basic Description
Synonyms
172512-93-5 | (E)-4-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)vinyl)benzonitrile | 4-Cyano-trans-beta-styrylboronic acid pinacol ester | 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile | DTXSID40455510 | AMY37307 | BCP15850 | CS-B1124 | X
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzonitriles
Intermediate Tree Nodes
Not available
Direct Parent
Benzonitriles
Alternative Parents
Styrenes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organopnictogen compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzonitrile - Styrene - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Cyanide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
INCHI
InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)10-9-12-5-7-13(11-17)8-6-12/h5-10H,1-4H3/b10-9+
InChIKey
PTVXZOZMWVSOOR-MDZDMXLPSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C=CC2=CC=C(C=C2)C#N
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC=C(C=C2)C#N
Molecular Weight
255.12
Reaxy-Rn
18555061
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18555061&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
255.120 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
255.143 Da
Monoisotopic Mass
255.143 Da
Topological Polar Surface Area
42.300 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
384.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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