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Molecule
(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
Identifiers
CAS Registry Number
420-16-6
SMILES
CC#[N+][B-](F)(F)F
InChI Key
NYHKSSGDACWZOX-UHFFFAOYSA-N
InChI
InChI=1S/C2H3BF3N/c1-2-7-3(4,5)6/h1H3
Names and Synonyms
- (T-4)-(Acetonitrile)Trifluoroboron Common Name
- Boron, (acetonitrile)trifluoro-, (T-4)- Synonym
- Acetonitrile, compd. with boron fluoride (BF3) (1:1) Synonym
- Acetonitrile, compd. with trifluoroborane (1:1) Synonym
- Acetonitrile, compd. with BF3 Synonym
- Boron fluoride (BF3), compd. with acetonitrile (1:1) Synonym
- Borane, trifluoro-, compd. with acetonitrile (1:1) Synonym
- (T-4)-(Acetonitrile)trifluoroboron Synonym
- Boron trifluoride-acetonitrile compound (1:1) Synonym
- (Acetonitrile)-trifluoroborane Synonym
- Acetonitrile-boron trifluoride complex (1:1) Synonym
- Boron trifluoride-acetonitrile complex Synonym
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 | |
| 108.859 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 108.857 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
External Resources
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MW = 108.86 g/mol. Edit any field — others recompute live.
