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Molecule
Diethylmethoxyborane
CAS: 7397-46-8 · C5H13BO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7397-46-8
- Molecular Formula
- C5H13BO
- Molecular Mass
- 99.97 g/mol
Identifiers
CAS Registry Number
7397-46-8
SMILES
CCB(CC)OC
InChI Key
FESAXEDIWWXCNG-UHFFFAOYSA-N
InChI
InChI=1S/C5H13BO/c1-4-6(5-2)7-3/h4-5H2,1-3H3
Names and Synonyms
- Diethylmethoxyborane Synonym
- Borinic acid, B,B-diethyl-, methyl ester Synonym
- Borinic acid, diethyl-, methyl ester Synonym
- Methoxydiethylborane Synonym
- Diethylmethoxyborane Synonym
- Methyl diethylborinate Synonym
- Diethylboron methoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.97 g/mol | CAS Common Chemistry |
| 99.96999999999998 g/mol | RDKit | |
| 100.105945436 g/mol | RDKit | |
| Canonical SMILES | O(B(CC)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13BO/c1-4-6(5-2)7-3/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FESAXEDIWWXCNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylmethoxyborane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.6641 | RDKit |
| Molar Refractivity | 33.72499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 99.968 g/mol | chempirical lib |
| Boiling Point | 89-90 °C @ 760 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 = 99.97 g/mol. Edit any field — others recompute live.
