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Cyclopentyl Isocyanate
CAS: 4747-71-1 | C6H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4747-71-1
Molecular Formula:
C6H9NO
Molecular Weight:
111.144 g/mol
Names and Synonyms:
Cyclopentyl Isocyanate
Cyclopentane, isocyanato-
Isocyanic acid, cyclopentyl ester
Isocyanatocyclopentane
Cyclopentyl isocyanate
1-Cyclopentyl isocyanate
Identifiers:
SMILES:
O=C=NC1CCCC1
InChI:
InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
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 | 111.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 1.2648000000000001 | RDKit |
| molecular_mass | 111.14 g/mol | Legacy Database |
| cas-boiling-point | 145-147 °C @ Press: 750 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NC1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CZALJDQHONFVFU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Cyclopentyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.377499999999987 | RDKit |
