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Molecule
1-Ethyl 2-Boronobenzoate
CAS: 380430-53-5 · C9H11BO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 380430-53-5
- Molecular Formula
- C9H11BO4
- Molecular Mass
- 193.995 g/mol
Identifiers
CAS Registry Number
380430-53-5
SMILES
CCOC(=O)c1ccccc1B(O)O
InChI Key
QZKVVOXAEBCLPZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6,12-13H,2H2,1H3
Names and Synonyms
- 1-Ethyl 2-Boronobenzoate Synonym
- Benzoic acid, 2-borono-, 1-ethyl ester Synonym
- 1-Ethyl 2-boronobenzoate Synonym
- 2-Ethoxycarbonylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6,12-13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZKVVOXAEBCLPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl 2-boronobenzoate | CAS Common Chemistry |
| Molecular Mass | 193.995 g/mol | RDKit |
| 194.075039232 g/mol | RDKit | |
| 193.993 g/mol | chempirical lib | |
| 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 | -0.4569 | RDKit |
| Molar Refractivity | 52.22410000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 193.99 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11BO4.
