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3-(t-Butyldimethylsilyloxy)-5-(methoxycarbonyl)phenylboronic acid, pinacol ester - 98%, high purity , CAS No.1218789-68-4
Basic Description
Synonyms
1218789-68-4 | Methyl 3-((tert-butyldimethylsilyl)oxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | 3-(t-Butyldimethylsilyloxy)-5-(methoxycarbonyl)phenylboronic acid, pinacol ester | methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acid esters
Alternative Parents
Phenoxy compounds Benzoyl derivatives Trialkylheterosilanes Methyl esters Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzoate ester - Phenoxy compound - Benzoyl - Trialkylheterosilane - Methyl ester - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Organoheterosilane - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic metalloid moeity - Organooxygen compound - Organosilicon compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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
methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
INCHI
InChI=1S/C20H33BO5Si/c1-18(2,3)27(9,10)24-16-12-14(17(22)23-8)11-15(13-16)21-25-19(4,5)20(6,7)26-21/h11-13H,1-10H3
InChIKey
NURVBOJSHJCZPQ-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)O[Si](C)(C)C(C)(C)C)C(=O)OC
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)O[Si](C)(C)C(C)(C)C)C(=O)OC
PubChem CID
46739694
Molecular Weight
392.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
392.400 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
392.219 Da
Monoisotopic Mass
392.219 Da
Topological Polar Surface Area
54.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
539.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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