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Molecule
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 Mass
- 119.92 g/mol
Identifiers
CAS Registry Number
274-07-7
SMILES
B1Oc2ccccc2O1
InChI Key
CENMEJUYOOMFFZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4,7H
Names and Synonyms
- Catecholborane Common Name
- 1,3,2-Benzodioxaborole Synonym
- Catecholborane Synonym
- CB Synonym
- Pyrocatecholborane Synonym
- Benzcatechinborane Synonym
- Catecholatoborane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.92 g/mol | CAS Common Chemistry |
| 119.91599999999997 g/mol | RDKit | |
| 120.03825979999999 g/mol | RDKit | |
| 119.916 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Catecholborane | CAS Common Chemistry |
| Canonical SMILES | O1BOC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=CENMEJUYOOMFFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | Catecholborane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.7242999999999999 | RDKit |
| 0.7243 | RDKit | |
| Molar Refractivity | 34.84700000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.914 g/mol | chempirical lib |
| Boiling Point | 76 °C @ 100 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 119.92 g/mol. Edit any field — others recompute live.
