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7-Chloroheptanenitrile
CAS: 22819-91-6 | C7H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22819-91-6
Molecular Formula:
C7H12ClN
Molecular Weight:
145.633 g/mol
Names and Synonyms:
7-Chloroheptanenitrile
1-Chloro-6-cyanohexane
7-Chloroheptanonitrile
7-Chloroheptanenitrile
Heptanenitrile, 7-chloro-
Identifiers:
SMILES:
N#CCCCCCCCl
InChI:
InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2
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 | 145.63 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 131-132 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCCCCCCl None | Legacy Database |
| cas-density | 1.003 g/cm3 @ Temp: 20.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FXBITRHTKQZLRX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 7-Chloroheptanenitrile None | Legacy Database |
| LogP | 2.699280000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.633 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.065827064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 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 | 39.41800000000001 | RDKit |
