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1-Methyl 4-Borono-3-Chlorobenzoate
CAS: 603122-80-1 | C8H8BClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603122-80-1
Molecular Formula:
C8H8BClO4
Molecular Mass:
214.41 g/mol
Names and Synonyms:
1-Methyl 4-Borono-3-Chlorobenzoate
Benzoic acid, 4-borono-3-chloro-, 1-methyl ester
1-Methyl 4-borono-3-chlorobenzoate
[2-Chloro-4-(methoxycarbonyl)phenyl]boronic acid
[2-Chloro-4-[(methyloxy)carbonyl]phenyl]boronic acid
[4-(Methoxycarbonyl)-2-chlorophenyl]boronic acid
Identifiers:
SMILES:
COC(=O)c1ccc(B(O)O)c(Cl)c1
InChI:
InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/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 | 214.41 g/mol | CAS Common Chemistry |
| 214.413 g/mol | RDKit | |
| 214.020416816 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(B(O)O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ITEQHBSWRMYSRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl 4-borono-3-chlorobenzoate | 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 | -0.19359999999999977 | RDKit |
| Molar Refractivity | 52.61710000000002 | RDKit |
