1,1-Dimethylethyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzoate

CAS: 850568-72-8 | C17H25BO4

Loading 3D structure...

CAS Registry Number: 850568-72-8

Molecular Formula: C17H25BO4

Molecular Mass: 304.20 g/mol

1,1-Dimethylethyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzoate

Benzoic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester

1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid tert-butyl ester

CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1

InChI=1S/C17H25BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3

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	304.20 g/mol	CAS Common Chemistry
	304.195 g/mol	RDKit
	304.18458968000004 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)C1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C	CAS Common Chemistry
InChI	InChI=1S/C17H25BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3	CAS Common Chemistry
InChI Key	InChIKey=GNXLDEFJAZGNCJ-UHFFFAOYSA-N	CAS Common Chemistry
Name	1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate	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	44.760000000000005 Å²	RDKit
LogP	2.9411000000000014	RDKit
Molar Refractivity	87.32650000000007	RDKit