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4-Chlorobutyronitrile
CAS: 628-20-6 | C4H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-20-6
Molecular Formula:
C4H6ClN
Molecular Weight:
103.552 g/mol
Names and Synonyms:
4-Chlorobutyronitrile
Butanenitrile, 4-chloro-
Butyronitrile, 4-chloro-
4-Chlorobutanenitrile
4-Chlorobutyronitrile
γ-Chlorobutyronitrile
NSC 8410
Identifiers:
SMILES:
N#CCCCCl
InChI:
InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2
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 |
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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 | 103.552 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.01887687199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 1.52898 | RDKit |
| molecular_mass | 103.55 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Chlorobutyronitrile None | Legacy Database |
| cas-boiling-point | 192 °C None | Legacy Database |
| cas-canonical-smile | N#CCCCCl None | Legacy Database |
| cas-density | 1.07910-1.07917 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZFCFBWSVQWGOJJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Chlorobutyronitrile None | Legacy Database |
| wikipedia-name | 4-Chlorobutyronitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.566999999999993 | RDKit |
