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(T-4)-(Acetonitrile)Trifluoroboron
CAS: 420-16-6 | C2H3BF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
420-16-6
Molecular Formula:
C2H3BF3N
Molecular Weight:
108.85900000000001 g/mol
Names and Synonyms:
(T-4)-(Acetonitrile)Trifluoroboron
Boron trifluoride-acetonitrile complex
Acetonitrile-boron trifluoride complex (1:1)
(Acetonitrile)-trifluoroborane
Boron trifluoride-acetonitrile compound (1:1)
(T-4)-(Acetonitrile)trifluoroboron
Borane, trifluoro-, compd. with acetonitrile (1:1)
Boron fluoride (BF3), compd. with acetonitrile (1:1)
Acetonitrile, compd. with BF3
Acetonitrile, compd. with trifluoroborane (1:1)
Acetonitrile, compd. with boron fluoride (BF3) (1:1)
Boron, (acetonitrile)trifluoro-, (T-4)-
Identifiers:
SMILES:
CC#[N+][B-](F)(F)F
InChI:
InChI=1S/C2H3BF3N/c1-2-7-3(4,5)6/h1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 108.86 g/mol | Legacy Database |
| cas-canonical-smile | [F-][B+3]([F-])([F-])[N]#CC None | Legacy Database |
| cas-inchi | InChI=1S/C2H3BF3N/c1-2-7-3(4,5)6/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NYHKSSGDACWZOX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (T-4)-(Acetonitrile)trifluoroboron None | Legacy Database |
| LogP | 1.6833 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.85900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.031064156 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 4.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.998999999999995 | RDKit |
