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3-Chloropropionitrile
CAS: 542-76-7 | C3H4ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-76-7
Molecular Formula:
C3H4ClN
Molecular Weight:
89.525 g/mol
Names and Synonyms:
3-Chloropropionitrile
Common Name
NSC 2588
Synonym
2-Cyanoethyl chloride
Synonym
1-Chloro-2-cyanoethane
Synonym
3-Chloropropionitrile
Synonym
β-Chloropropionitrile
Synonym
3-Chloropropanonitrile
Synonym
3-Chloropropanenitrile
Synonym
Propionitrile, 3-chloro-
Synonym
Propanenitrile, 3-chloro-
Synonym
Identifiers:
SMILES:
N#CCCCl
InChI:
InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
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 | 1 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 | 1.1388800000000001 | RDKit |
| molecular_mass | 89.53 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Chloropropionitrile None | Legacy Database |
| cas-boiling-point | 175-176 °C None | Legacy Database |
| cas-canonical-smile | N#CCCCl None | Legacy Database |
| cas-density | 1.1573 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GNHMRTZZNHZDDM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -51 °C None | Legacy Database |
| cas-name | 3-Chloropropanenitrile None | Legacy Database |
| wikipedia-name | 3-Chloropropionitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.949999999999996 | RDKit |