Back to Search
Acetonitrile, Fluoro-
CAS: 503-20-8 | C2H2FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-20-8
Molecular Formula:
C2H2FN
Molecular Weight:
59.04299999999999 g/mol
Names and Synonyms:
Acetonitrile, Fluoro-
Common Name
2-Fluoroacetonitrile
Synonym
Monofluoroacetonitrile
Synonym
Fluoromethyl cyanide
Synonym
Fluoroacetonitrile
Synonym
Acetonitrile, fluoro-
Synonym
Identifiers:
SMILES:
N#CCF
InChI:
InChI=1S/C2H2FN/c3-1-2-4/h1H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 59.04299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 59.017127284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.47948 | RDKit |
| molecular_mass | 59.04 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 81.8-82 °C None | Legacy Database |
| cas-canonical-smile | N#CCF None | Legacy Database |
| cas-density | 1.0730 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H2FN/c3-1-2-4/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GNFVFPBRMLIKIM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acetonitrile, fluoro- None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 11.588000000000001 | RDKit |