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Benzenepropanoic Acid, 3-Borono-, Α-Ethyl Ester
CAS: 913835-82-2 | C11H15BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
913835-82-2
Molecular Formula:
C11H15BO4
Molecular Mass:
222.05 g/mol
Names and Synonyms:
Benzenepropanoic Acid, 3-Borono-, Α-Ethyl Ester
Benzenepropanoic acid, 3-borono-, α-ethyl ester
[3-(2-Ethoxycarbonylethyl)phenyl]boronic acid
[3-(3-Ethoxy-3-oxopropyl)phenyl]boronic acid
Identifiers:
SMILES:
CCOC(=O)CCc1cccc(B(O)O)c1
InChI:
InChI=1S/C11H15BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,14-15H,2,6-7H2,1H3
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 | 222.05 g/mol | CAS Common Chemistry |
| 222.04900000000004 g/mol | RDKit | |
| 222.10633936 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCC=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,14-15H,2,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RTJGTDXOUMFFRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenepropanoic acid, 3-borono-, α-ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -0.13790000000000002 | RDKit |
| Molar Refractivity | 61.22160000000004 | RDKit |
