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Cyclobutanecarbonitrile
CAS: 4426-11-3 | C5H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4426-11-3
Molecular Formula:
C5H7N
Molecular Mass:
81.12 g/mol
Names and Synonyms:
Cyclobutanecarbonitrile
Cyclobutanecarbonitrile
Cyclobutanenitrile
Cyanocyclobutane
Identifiers:
SMILES:
N#CC1CCC1
InChI:
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2
Key Properties
Boiling Point
149.6 °C
CAS Common Chemistry
Density
0.87 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 | 81.12 g/mol | CAS Common Chemistry |
| 81.11800000000001 g/mol | RDKit | |
| 81.057849224 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.868 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 149.6 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclobutanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.3100800000000001 | RDKit |
| Molar Refractivity | 22.95399999999999 | RDKit |
