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1-(1-Methylethyl) 3-Boronobenzoate
CAS: 342002-80-6 | C10H13BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
342002-80-6
Molecular Formula:
C10H13BO4
Molecular Mass:
208.02 g/mol
Names and Synonyms:
1-(1-Methylethyl) 3-Boronobenzoate
Benzoic acid, 3-borono-, 1-(1-methylethyl) ester
1-(1-Methylethyl) 3-boronobenzoate
[3-(Isopropoxycarbonyl)phenyl]boronic acid
[3-[(Propan-2-yloxy)carbonyl]phenyl]boronic acid
Identifiers:
SMILES:
CC(C)OC(=O)c1cccc(B(O)O)c1
InChI:
InChI=1S/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3
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 | 208.02 g/mol | CAS Common Chemistry |
| 208.02200000000002 g/mol | RDKit | |
| 208.090689296 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)C=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXVODQWMURGQMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Methylethyl) 3-boronobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -0.06840000000000002 | RDKit |
| Molar Refractivity | 56.819100000000034 | RDKit |
