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Molecule
4-(Methoxycarbonyl)Phenylboronic Acid
CAS: 99768-12-4 · C8H9BO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99768-12-4
- Molecular Formula
- C8H9BO4
- Molecular Mass
- 179.97 g/mol
Identifiers
CAS Registry Number
99768-12-4
SMILES
COC(=O)c1ccc(B(O)O)cc1
InChI Key
PQCXFUXRTRESBD-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3
Names and Synonyms
- 4-(Methoxycarbonyl)Phenylboronic Acid Synonym
- Benzoic acid, 4-borono-, 1-methyl ester Synonym
- Benzoic acid, p-borono-, methyl ester Synonym
- 4-Carbomethoxybenzeneboronic acid Synonym
- 4-Methoxycarbonylbenzeneboronic acid Synonym
- (4-Carbomethoxyphenyl)boronic acid Synonym
- p-(Methoxycarbonyl)boronic acid Synonym
- Methyl p-boronobenzoate Synonym
- p-(Methoxycarbonyl)phenylboronic acid Synonym
- 4-(Methoxycarbonyl)phenylboronic acid Synonym
- Methyl 4-boronobenzoate Synonym
- Methyl 4-carboxyphenylboronic acid Synonym
- 4-Dihydroxyborylbenzoic acid methyl ester Synonym
- 4-Methoxycarbonylphenylboric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.97 g/mol | CAS Common Chemistry |
| 179.96800000000002 g/mol | RDKit | |
| 180.059389168 g/mol | RDKit | |
| 179.968 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQCXFUXRTRESBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-233 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-(Methoxycarbonyl)phenylboronic acid | 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
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 179.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BO4.
