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(T-4)-(Acetonitrile)Trifluoroboron
CAS: 420-16-6 | C2H3BF3N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
420-16-6
Molecular Formula:
C2H3BF3N
Molecular Mass:
108.86 g/mol
Names and Synonyms:
(T-4)-(Acetonitrile)Trifluoroboron
Boron, (acetonitrile)trifluoro-, (T-4)-
Acetonitrile, compd. with boron fluoride (BF3) (1:1)
Acetonitrile, compd. with trifluoroborane (1:1)
Acetonitrile, compd. with BF3
Boron fluoride (BF3), compd. with acetonitrile (1:1)
Borane, trifluoro-, compd. with acetonitrile (1:1)
(T-4)-(Acetonitrile)trifluoroboron
Boron trifluoride-acetonitrile compound (1:1)
(Acetonitrile)-trifluoroborane
Acetonitrile-boron trifluoride complex (1:1)
Boron trifluoride-acetonitrile complex
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.86 g/mol | CAS Common Chemistry |
| 108.85900000000001 g/mol | RDKit | |
| 109.031064156 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[N]#CC | CAS Common Chemistry |
| InChI | InChI=1S/C2H3BF3N/c1-2-7-3(4,5)6/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYHKSSGDACWZOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (T-4)-(Acetonitrile)trifluoroboron | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 1.6833 | RDKit |
| Molar Refractivity | 21.998999999999995 | RDKit |
