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Molecule
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
Identifiers
CAS Registry Number
503-20-8
SMILES
N#CCF
InChI Key
GNFVFPBRMLIKIM-UHFFFAOYSA-N
InChI
InChI=1S/C2H2FN/c3-1-2-4/h1H2
Names and Synonyms
- Acetonitrile, Fluoro- Systematic Name
- Acetonitrile, fluoro- Synonym
- Fluoroacetonitrile Synonym
- Fluoromethyl cyanide Synonym
- Monofluoroacetonitrile Synonym
- 2-Fluoroacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 59.04 g/mol | CAS Common Chemistry |
| 59.04299999999999 g/mol | RDKit | |
| 59.043 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0730 g/cm3 @ 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 |
| 0.4795 | RDKit | |
| Molar Refractivity | 11.588000000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 59.017127284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 59.04 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
