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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 Mass:
125.17 g/mol
Names and Synonyms:
Cyclohexyl Isocyanate
Cyclohexane, isocyanato-
Isocyanic acid, cyclohexyl ester
Isocyanatocyclohexane
Cyclohexyl isocyanate
NSC 87419
Cyclohexane isocyanate
Identifiers:
SMILES:
O=C=NC1CCCCC1
InChI:
InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
Key Properties
Boiling Point
168 °C
CAS Common Chemistry
Melting Point
-80 °C
CAS Common Chemistry
Density
0.98 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 | 125.17 g/mol | CAS Common Chemistry |
| 125.171 g/mol | RDKit | |
| 125.084063972 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.98 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 168 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQWGXHWJMSMDJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | Cyclohexyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.6549 | RDKit |
| Molar Refractivity | 34.994499999999995 | RDKit |
