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Cyclohexyl Isocyanate
CAS: 3173-53-3 | C7H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3173-53-3
Molecular Formula:
C7H11NO
Molecular Weight:
125.171 g/mol
Names and Synonyms:
Cyclohexyl Isocyanate
Cyclohexane isocyanate
NSC 87419
Cyclohexyl isocyanate
Isocyanatocyclohexane
Isocyanic acid, cyclohexyl ester
Cyclohexane, isocyanato-
Identifiers:
SMILES:
O=C=NC1CCCCC1
InChI:
InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6549 | RDKit |
| molecular_mass | 125.17 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 168 °C None | Legacy Database |
| cas-canonical-smile | O=C=NC1CCCCC1 None | Legacy Database |
| cas-density | 0.98 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KQWGXHWJMSMDJJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -80 °C None | Legacy Database |
| cas-name | Cyclohexyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.994499999999995 | RDKit |
