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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 Mass:
59.04 g/mol
Names and Synonyms:
Acetonitrile, Fluoro-
Acetonitrile, fluoro-
Fluoroacetonitrile
Fluoromethyl cyanide
Monofluoroacetonitrile
2-Fluoroacetonitrile
Identifiers:
SMILES:
N#CCF
InChI:
InChI=1S/C2H2FN/c3-1-2-4/h1H2
Key Properties
Boiling Point
81.8-82 °C
CAS Common Chemistry
Density
1.07 g/cm³
CAS Common Chemistry
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 | 59.04 g/mol | CAS Common Chemistry |
| 59.04299999999999 g/mol | RDKit | |
| 59.017127284 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0730 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 81.8-82 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCF | CAS Common Chemistry |
| InChI | InChI=1S/C2H2FN/c3-1-2-4/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GNFVFPBRMLIKIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetonitrile, fluoro- | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.47948 | RDKit |
| Molar Refractivity | 11.588000000000001 | RDKit |
