Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Cumenes
Intermediate Tree Nodes	Not available
Direct Parent	Cumenes
Alternative Parents	Phenylpropanes Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Cumene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
L1911204	Certificate of Analysis	Oct 19, 2023	D169918
L2216492	Certificate of Analysis	Jan 06, 2023	D169918

Chemical and Physical Properties

Melt Point(°C)	167-172 °C
Molecular Weight	206.090 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	206.148 Da
Monoisotopic Mass	206.148 Da
Topological Polar Surface Area	40.500 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	176.000
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

Solution Calculators

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Reviews

Pubchem Sid	488200766
Canonical Smiles	B(C1=C(C=CC=C1C(C)C)C(C)C)(O)O
IUPAC Name	[2,6-di(propan-2-yl)phenyl]boronic acid
InChIKey	UPXGMXMTUMCLGD-UHFFFAOYSA-N
INCHI	1S/C12H19BO2/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15/h5-9,14-15H,1-4H3
Isomeric SMILES	B(C1=C(C=CC=C1C(C)C)C(C)C)(O)O
Molecular Weight	206.09
Reaxy-Rn	17592495
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=17592495&ln=

2,6-Diisopropylphenylboronic acid - ≥97% , CAS No.363166-79-4

Specifications