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Molecule
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
Identifiers
CAS Registry Number
1617-17-0
SMILES
CC(Cl)C#N
InChI Key
JNAYPRPPXRWGQO-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.53 g/mol | CAS Common Chemistry |
| 89.525 g/mol | RDKit | |
| 89.522 g/mol | chempirical lib | |
| 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 |
| 1.1373 | RDKit | |
| 1.08 | chempirical lib | |
| Molar Refractivity | 20.927999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 89.003226808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 89.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4ClN.
