Back to Search
1-Methyl 2-Borono-4-Fluorobenzoate
CAS: 850568-05-7 | C8H8BFO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
850568-05-7
Molecular Formula:
C8H8BFO4
Molecular Mass:
197.96 g/mol
Names and Synonyms:
1-Methyl 2-Borono-4-Fluorobenzoate
Benzoic acid, 2-borono-4-fluoro-, 1-methyl ester
1-Methyl 2-borono-4-fluorobenzoate
[5-Fluoro-2-(methoxycarbonyl)phenyl]boronic acid
Methyl 2-borono-4-fluorobenzoate
2-Methoxycarbonyl-5-fluorophenylboronic acid
Identifiers:
SMILES:
COC(=O)c1ccc(F)cc1B(O)O
InChI:
InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,12-13H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.96 g/mol | CAS Common Chemistry |
| 197.958 g/mol | RDKit | |
| 198.049967356 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(F)C=C1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHDCMVDJRAQCTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl 2-borono-4-fluorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | -0.7079000000000001 | RDKit |
| Molar Refractivity | 47.56510000000002 | RDKit |
