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Molecule
B-(3-Chloro-5-Methoxyphenyl)Boronic Acid
CAS: 915201-07-9 · C7H8BClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 915201-07-9
- Molecular Formula
- C7H8BClO3
- Molecular Mass
- 186.40 g/mol
Identifiers
CAS Registry Number
915201-07-9
SMILES
COc1cc(Cl)cc(B(O)O)c1
InChI Key
WAVZSRUGKKOQRB-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BClO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,10-11H,1H3
Names and Synonyms
- B-(3-Chloro-5-Methoxyphenyl)Boronic Acid Synonym
- Boronic acid, B-(3-chloro-5-methoxyphenyl)- Synonym
- Boronic acid, (3-chloro-5-methoxyphenyl)- Synonym
- B-(3-Chloro-5-methoxyphenyl)boronic acid Synonym
- 3-Chloro-5-methoxyphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.40 g/mol | CAS Common Chemistry |
| 186.40300000000002 g/mol | RDKit | |
| 186.403 g/mol | RDKit | |
| 186.398 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(OC)C=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BClO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WAVZSRUGKKOQRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Chloro-5-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 | 0.02839999999999998 | 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...
10 ppm
9
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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.
