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Molecule
1-Methyl 5-Borono-2-Chlorobenzoate
CAS: 874219-45-1 · C8H8BClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874219-45-1
- Molecular Formula
- C8H8BClO4
- Molecular Mass
- 214.41 g/mol
Identifiers
CAS Registry Number
874219-45-1
SMILES
COC(=O)c1cc(B(O)O)ccc1Cl
InChI Key
YEPWHDGFBVDINZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BClO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3
Names and Synonyms
- 1-Methyl 5-Borono-2-Chlorobenzoate Systematic Name
- Benzoic acid, 5-borono-2-chloro-, 1-methyl ester Synonym
- 1-Methyl 5-borono-2-chlorobenzoate Synonym
- (4-Chloro-3-(methoxycarbonyl)phenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.41 g/mol | CAS Common Chemistry |
| 214.413 g/mol | RDKit | |
| 214.408 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC(=CC=C1Cl)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BClO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEPWHDGFBVDINZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl 5-borono-2-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 | -0.1936000000000001 | RDKit |
| -0.1936 | RDKit | |
| Molar Refractivity | 52.61710000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 214.020416816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 214.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BClO4.
