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Molecule
(4-Ethoxy-3,5-Dimethylphenyl)Boronic Acid
CAS: 850568-59-1 · C10H15BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850568-59-1
- Molecular Formula
- C10H15BO3
- Molecular Mass
- 194.04 g/mol
Identifiers
CAS Registry Number
850568-59-1
SMILES
CCOc1c(C)cc(B(O)O)cc1C
InChI Key
FMJASQDMWVBTOJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H15BO3/c1-4-14-10-7(2)5-9(11(12)13)6-8(10)3/h5-6,12-13H,4H2,1-3H3
Names and Synonyms
- (4-Ethoxy-3,5-Dimethylphenyl)Boronic Acid Systematic Name
- Boronic acid, B-(4-ethoxy-3,5-dimethylphenyl)- Synonym
- Boronic acid, (4-ethoxy-3,5-dimethylphenyl)- Synonym
- B-(4-Ethoxy-3,5-dimethylphenyl)boronic acid Synonym
- (4-Ethoxy-3,5-dimethylphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.04 g/mol | CAS Common Chemistry |
| 194.039 g/mol | RDKit | |
| 194.11142474 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=C(C(OCC)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15BO3/c1-4-14-10-7(2)5-9(11(12)13)6-8(10)3/h5-6,12-13H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMJASQDMWVBTOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Ethoxy-3,5-dimethylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.38193999999999995 | RDKit |
| 0.3819 | RDKit | |
| Molar Refractivity | 56.91060000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 194.037 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 194.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15BO3.
