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4,4,5,5-Tetramethyl-2-(3-(tetrahydro-2H-pyran-2-yloxy)phenyl)-1,3,2-dioxaborolane - >98%, high purity , CAS No.850568-69-3
Basic Description
Synonyms
850568-69-3 | 3-(tetrahydro-2H-pyran-2-yloxy)phenylboronic acid pinacol ester | 4,4,5,5-tetramethyl-2-(3-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)-1,3,2-dioxaborolane | 3-(TETRAHYDROPYRAN-2-YLOXY)PHENYLBORONIC ACID, PINACOL ESTER | 4,4,5,5-tetramethyl-2-[3-(oxan-2-y
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol ethers
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds Oxanes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Acetals Organometalloid compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Oxane - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Acetal - Organoheterocyclic compound - Organic metalloid salt - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
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
4,4,5,5-tetramethyl-2-[3-(oxan-2-yloxy)phenyl]-1,3,2-dioxaborolane
INCHI
InChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)13-8-7-9-14(12-13)20-15-10-5-6-11-19-15/h7-9,12,15H,5-6,10-11H2,1-4H3
InChIKey
RIOLVUFARFCCCE-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)OC3CCCCO3
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)OC3CCCCO3
PubChem CID
21865611
Molecular Weight
304.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
304.200 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
304.185 Da
Monoisotopic Mass
304.185 Da
Topological Polar Surface Area
36.900 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
369.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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