Back to Search
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 Mass:
145.63 g/mol
Names and Synonyms:
7-Chloroheptanenitrile
Heptanenitrile, 7-chloro-
7-Chloroheptanenitrile
7-Chloroheptanonitrile
1-Chloro-6-cyanohexane
Identifiers:
SMILES:
N#CCCCCCCCl
InChI:
InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2
Key Properties
Boiling Point
131-132 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.00 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.63 g/mol | CAS Common Chemistry |
| 145.633 g/mol | RDKit | |
| 145.065827064 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.003 g/cm3 @ Temp: 20.5 °C | CAS Common Chemistry | |
| Boiling Point | 131-132 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FXBITRHTKQZLRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Chloroheptanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.699280000000001 | RDKit |
| Molar Refractivity | 39.41800000000001 | RDKit |
