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Molecule
B-(4-Chloro-3-Methoxyphenyl)Boronic Acid
CAS: 89694-47-3 · C7H8BClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89694-47-3
- Molecular Formula
- C7H8BClO3
- Molecular Mass
- 186.40 g/mol
Identifiers
CAS Registry Number
89694-47-3
SMILES
COc1cc(B(O)O)ccc1Cl
InChI Key
DZNNRXURZJLARZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
Names and Synonyms
- B-(4-Chloro-3-Methoxyphenyl)Boronic Acid Synonym
- Boronic acid, B-(4-chloro-3-methoxyphenyl)- Synonym
- Benzeneboronic acid, 4-chloro-3-methoxy- Synonym
- Boronic acid, (4-chloro-3-methoxyphenyl)- Synonym
- B-(4-Chloro-3-methoxyphenyl)boronic acid Synonym
- 4-Chloro-3-methoxyphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.40 g/mol | CAS Common Chemistry |
| 186.403 g/mol | RDKit | |
| 186.398 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1OC)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZNNRXURZJLARZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-151 °C | CAS Common Chemistry |
| Name | B-(4-Chloro-3-methoxyphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.02839999999999976 | RDKit |
| 0.0284 | RDKit | |
| Molar Refractivity | 47.82960000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 186.025502196 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 = 186.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BClO3.
