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Boron Trifluoride Methanol Complex
CAS: 16045-88-8 | CH4BF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16045-88-8
Molecular Formula:
CH4BF3O
Molecular Weight:
99.84800000000001 g/mol
Names and Synonyms:
Boron Trifluoride Methanol Complex
Boron, trifluoro(methanol)-, (T-4)-
Methanol, compd. with boron fluoride (BF3) (1:1)
Methanol, compd. with trifluoroborane (1:1)
Methanol, compd. with BF3 (1:1)
Boron fluoride (BF3), compd. with methanol (1:1)
Borane, trifluoro-, compd. with methanol (1:1)
Methanol, boron complex
(T-4)-Trifluoro(methanol)boron
Methoxytrifluoboric acid
Boron trifluoride compd. with methanol (1:1)
Boron trifluoride-methanol (1:1)
Trifluoro(methanol)boron
Boron fluoride methanolate
Boron trifluoride methanol complex
Methanol trifluoroborane complex (1:1)
Identifiers:
SMILES:
C[OH+][B-](F)(F)F
InChI:
InChI=1S/CH4BF3O/c1-6-2(3,4)5/h6H,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 |
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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 | 99.84800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.030729808 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.8 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4883 | RDKit |
| molecular_mass | 99.85 g/mol | Legacy Database |
| cas-canonical-smile | [F-][B+3]([F-])([F-])[OH]C None | Legacy Database |
| cas-inchi | InChI=1S/CH4BF3O/c1-6-2(3,4)5/h6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HVSJMIXESOIWBH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Boron trifluoride methanol complex None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.220800000000004 | RDKit |
