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Propanenitrile, 2-Chloro-
CAS: 1617-17-0 | C3H4ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1617-17-0
Molecular Formula:
C3H4ClN
Molecular Weight:
89.525 g/mol
Names and Synonyms:
Propanenitrile, 2-Chloro-
Synonym
Propanenitrile, 2-chloro-
Synonym
Propionitrile, 2-chloro-
Synonym
2-Chloropropionitrile
Synonym
α-Chloropropionitrile
Synonym
2-Chloropropanenitrile
Synonym
(±)-2-Chloropropionitrile
Synonym
Identifiers:
SMILES:
CC(Cl)C#N
InChI:
InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3
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 | 89.525 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 89.003226808 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 1.13728 | RDKit |
| molecular_mass | 89.53 g/mol | Legacy Database |
| cas-boiling-point | 121 °C None | Legacy Database |
| cas-canonical-smile | N#CC(Cl)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JNAYPRPPXRWGQO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 54-55 °C None | Legacy Database |
| cas-name | Propanenitrile, 2-chloro- None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.927999999999994 | RDKit |