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Molecule
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
Identifiers
CAS Registry Number
913835-82-2
SMILES
CCOC(=O)CCc1cccc(B(O)O)c1
InChI Key
RTJGTDXOUMFFRS-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenepropanoic Acid, 3-Borono-, Α-Ethyl Ester Synonym
- Benzenepropanoic acid, 3-borono-, α-ethyl ester Synonym
- [3-(2-Ethoxycarbonylethyl)phenyl]boronic acid Synonym
- [3-(3-Ethoxy-3-oxopropyl)phenyl]boronic acid Synonym
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 | |
| 222.049 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 |
| -0.1379 | RDKit | |
| Molar Refractivity | 61.22160000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 222.047 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 222.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15BO4.
