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B-(3-Chloro-5-Methoxyphenyl)Boronic Acid
CAS: 915201-07-9 | C7H8BClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
915201-07-9
Molecular Formula:
C7H8BClO3
Molecular Mass:
186.40 g/mol
Names and Synonyms:
B-(3-Chloro-5-Methoxyphenyl)Boronic Acid
Boronic acid, B-(3-chloro-5-methoxyphenyl)-
Boronic acid, (3-chloro-5-methoxyphenyl)-
B-(3-Chloro-5-methoxyphenyl)boronic acid
3-Chloro-5-methoxyphenylboronic acid
Identifiers:
SMILES:
COc1cc(Cl)cc(B(O)O)c1
InChI:
InChI=1S/C7H8BClO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,10-11H,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 | 186.40 g/mol | CAS Common Chemistry |
| 186.40300000000002 g/mol | RDKit | |
| 186.025502196 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.82960000000002 | RDKit |
