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5-Chloropentanenitrile
CAS: 6280-87-1 | C5H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6280-87-1
Molecular Formula:
C5H8ClN
Molecular Weight:
117.57900000000001 g/mol
Names and Synonyms:
5-Chloropentanenitrile
Pentanenitrile, 5-chloro-
Valeronitrile, 5-chloro-
5-Chloropentanenitrile
δ-Chlorovaleronitrile
5-Chlorovaleronitrile
1-Chloro-4-cyanobutane
4-Chloro-1-cyanobutane
NSC 6156
Identifiers:
SMILES:
N#CCCCCCl
InChI:
InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 117.58 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 101-102 °C @ Press: 16-17 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCCCCl None | Legacy Database |
| cas-density | 1.061 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JSAWFGSXRPCFSW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Chloropentanenitrile None | Legacy Database |
| LogP | 1.91908 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.57900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.03452693599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.18399999999999 | RDKit |
