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B-(3-Chloro-4-Methylphenyl)Boronic Acid
CAS: 175883-63-3 | C7H8BClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175883-63-3
Molecular Formula:
C7H8BClO2
Molecular Mass:
170.40 g/mol
Names and Synonyms:
B-(3-Chloro-4-Methylphenyl)Boronic Acid
Boronic acid, B-(3-chloro-4-methylphenyl)-
Boronic acid, (3-chloro-4-methylphenyl)-
B-(3-Chloro-4-methylphenyl)boronic acid
(3-Chloro-4-methylphenyl)boronic acid
Identifiers:
SMILES:
Cc1ccc(B(O)O)cc1Cl
InChI:
InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/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 | 170.40 g/mol | CAS Common Chemistry |
| 170.404 g/mol | RDKit | |
| 170.03058757600002 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC(=CC=C1C)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTJUYWRCAZWVSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Chloro-4-methylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.32821999999999996 | RDKit |
| Molar Refractivity | 46.014600000000016 | RDKit |
