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3-Chloro-4-Ethoxyphenylboronic Acid
CAS: 279261-81-3 | C8H10BClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
279261-81-3
Molecular Formula:
C8H10BClO3
Molecular Mass:
200.43 g/mol
Names and Synonyms:
3-Chloro-4-Ethoxyphenylboronic Acid
Boronic acid, B-(3-chloro-4-ethoxyphenyl)-
Boronic acid, (3-chloro-4-ethoxyphenyl)-
B-(3-Chloro-4-ethoxyphenyl)boronic acid
3-Chloro-4-ethoxyphenylboronic acid
Identifiers:
SMILES:
CCOc1ccc(B(O)O)cc1Cl
InChI:
InChI=1S/C8H10BClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5,11-12H,2H2,1H3
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 | 200.43 g/mol | CAS Common Chemistry |
| 200.42999999999998 g/mol | RDKit | |
| 200.04115226 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC(=CC=C1OCC)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5,11-12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZMQZKMQXURQNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-ethoxyphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.4184999999999999 | RDKit |
| Molar Refractivity | 52.446600000000025 | RDKit |
