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Propanenitrile, 2-Chloro-
CAS: 1617-17-0 | C3H4ClN
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1617-17-0
Molecular Formula:
C3H4ClN
Molecular Mass:
89.53 g/mol
Names and Synonyms:
Propanenitrile, 2-Chloro-
Propanenitrile, 2-chloro-
Propionitrile, 2-chloro-
2-Chloropropionitrile
α-Chloropropionitrile
2-Chloropropanenitrile
(±)-2-Chloropropionitrile
Identifiers:
SMILES:
CC(Cl)C#N
InChI:
InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3
Key Properties
Boiling Point
121 °C
CAS Common Chemistry
Melting Point
54-55 °C
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 | 89.53 g/mol | CAS Common Chemistry |
| 89.525 g/mol | RDKit | |
| 89.003226808 g/mol | RDKit | |
| Boiling Point | 121 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNAYPRPPXRWGQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | Propanenitrile, 2-chloro- | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.13728 | RDKit |
| Molar Refractivity | 20.927999999999994 | RDKit |
