Back to Search
4-(Ethoxycarbonyl)Phenylboronic Acid
CAS: 4334-88-7 | C9H11BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4334-88-7
Molecular Formula:
C9H11BO4
Molecular Mass:
193.99 g/mol
Names and Synonyms:
4-(Ethoxycarbonyl)Phenylboronic Acid
Benzoic acid, 4-borono-, 1-ethyl ester
Benzoic acid, p-borono-, 1-ethyl ester
Benzoic acid, p-borono-, ethyl ester
4-Carboethoxybenzeneboronic acid
4-(Ethoxycarbonyl)phenylboronic acid
Ethyl 4-boronobenzoate
[4-[(Ethyloxy)carbonyl]phenyl]boronic acid
[p-(Ethoxycarbonyl)phenyl]boronic acid
4-(Ethoxylcarbonyl)phenylboronic acid
(4-(Ethoxycabonyl)phenyl)boronic acid
Ethyl 4-dihydroxyborylbenzoate
Identifiers:
SMILES:
CCOC(=O)c1ccc(B(O)O)cc1
InChI:
InChI=1S/C9H11BO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3
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 | 193.99 g/mol | CAS Common Chemistry |
| 193.995 g/mol | RDKit | |
| 194.075039232 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLNFACCFYUFTLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Ethoxycarbonyl)phenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | -0.4569000000000002 | RDKit |
| Molar Refractivity | 52.22410000000003 | RDKit |
