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Methyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzoate
CAS: 171364-80-0 | C14H19BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
171364-80-0
Molecular Formula:
C14H19BO4
Molecular Mass:
262.11 g/mol
Names and Synonyms:
Methyl 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)-, methyl ester
4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid methyl ester
Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
2-(4-Methoxycarbonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-Methoxycarbonylphenylboronic acid pinacol ester
2-(4-Carbomethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Identifiers:
SMILES:
COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChI:
InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3
Key Properties
Melting Point
79-80.5 °C
CAS Common Chemistry
Spectral Data
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.11 g/mol | CAS Common Chemistry |
| 262.114 g/mol | RDKit | |
| 262.137639488 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=REIZEQZILPXYKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80.5 °C | CAS Common Chemistry |
| Name | Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 Ų | RDKit |
| LogP | 1.7724 | RDKit |
| Molar Refractivity | 73.49750000000004 | RDKit |
