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Catecholborane
CAS: 274-07-7 | C6H5BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
274-07-7
Molecular Formula:
C6H5BO2
Molecular Weight:
119.91599999999997 g/mol
Names and Synonyms:
Catecholborane
Catecholatoborane
Benzcatechinborane
Pyrocatecholborane
CB
Catecholborane
1,3,2-Benzodioxaborole
Identifiers:
SMILES:
B1Oc2ccccc2O1
InChI:
InChI=1S/C6H5BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4,7H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.91599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.03825979999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7242999999999999 | RDKit |
| molecular_mass | 119.92 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Catecholborane None | Legacy Database |
| cas-boiling-point | 76 °C @ Press: 100 Torr None | Legacy Database |
| cas-canonical-smile | O1BOC=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4,7H None | Legacy Database |
| cas-inchi-key | InChIKey=CENMEJUYOOMFFZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 12 °C None | Legacy Database |
| cas-name | Catecholborane None | Legacy Database |
| wikipedia-name | Catecholborane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.84700000000001 | RDKit |
