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Molecule
1-Methyl 2-Boronobenzoate
CAS: 374538-03-1 · C8H9BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 374538-03-1
- Molecular Formula
- C8H9BO4
- Molecular Mass
- 179.97 g/mol
Identifiers
CAS Registry Number
374538-03-1
SMILES
COC(=O)c1ccccc1B(O)O
InChI Key
ODAXNYMENLFYMY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5,11-12H,1H3
Names and Synonyms
- 1-Methyl 2-Boronobenzoate Systematic Name
- Benzoic acid, 2-borono-, 1-methyl ester Synonym
- 1-Methyl 2-boronobenzoate Synonym
- 2-Methoxycarbonylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.97 g/mol | CAS Common Chemistry |
| 179.968 g/mol | RDKit | |
| 180.059389168 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5,11-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODAXNYMENLFYMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C @ Solvent: Ethyl acetate, Toluene | CAS Common Chemistry |
| Name | 1-Methyl 2-boronobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -0.8470000000000002 | RDKit |
| -0.847 | RDKit | |
| Molar Refractivity | 47.607100000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 179.966 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 = 179.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BO4.
