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Molecule
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
Identifiers
CAS Registry Number
603122-80-1
SMILES
COC(=O)c1ccc(B(O)O)c(Cl)c1
InChI Key
ITEQHBSWRMYSRP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
Names and Synonyms
- 1-Methyl 4-Borono-3-Chlorobenzoate Synonym
- Benzoic acid, 4-borono-3-chloro-, 1-methyl ester Synonym
- 1-Methyl 4-borono-3-chlorobenzoate Synonym
- [2-Chloro-4-(methoxycarbonyl)phenyl]boronic acid Synonym
- [2-Chloro-4-[(methyloxy)carbonyl]phenyl]boronic acid Synonym
- [4-(Methoxycarbonyl)-2-chlorophenyl]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=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 |
| -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...
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200 ppm
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| 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 = 214.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BClO4.
