2,2′-(1,4-Phenylene)Bis[5,5-Dimethyl-1,3,2-Dioxaborinane]

CAS: 5565-36-6 | C16H24B2O4

Loading 3D structure...

CAS Registry Number: 5565-36-6

Molecular Formula: C16H24B2O4

Molecular Mass: 301.99 g/mol

2,2′-(1,4-Phenylene)Bis[5,5-Dimethyl-1,3,2-Dioxaborinane]

1,3,2-Dioxaborinane, 2,2′-(1,4-phenylene)bis[5,5-dimethyl-

p-Benzenediboronic acid, cyclic bis(2,2-dimethyltrimethylene) ester

2,2′-(1,4-Phenylene)bis[5,5-dimethyl-1,3,2-dioxaborinane]

1,4-Bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzene

CC1(C)COB(c2ccc(B3OCC(C)(C)CO3)cc2)OC1

InChI=1S/C16H24B2O4/c1-15(2)9-19-17(20-10-15)13-5-7-14(8-6-13)18-21-11-16(3,4)12-22-18/h5-8H,9-12H2,1-4H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	301.99 g/mol	CAS Common Chemistry
	301.988 g/mol	RDKit
	302.186070048 g/mol	RDKit
Canonical SMILES	O1B(OCC(C)(C)C1)C2=CC=C(C=C2)B3OCC(C)(C)CO3	CAS Common Chemistry
InChI	InChI=1S/C16H24B2O4/c1-15(2)9-19-17(20-10-15)13-5-7-14(8-6-13)18-21-11-16(3,4)12-22-18/h5-8H,9-12H2,1-4H3	CAS Common Chemistry
InChI Key	InChIKey=XDODHEZHZCJSML-UHFFFAOYSA-N	CAS Common Chemistry
Name	2,2′-(1,4-Phenylene)bis[5,5-dimethyl-1,3,2-dioxaborinane]	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	36.92 Å²	RDKit
LogP	1.2229999999999994	RDKit
Molar Refractivity	88.58800000000005	RDKit