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Molecule
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 Mass
- 111.14 g/mol
Identifiers
CAS Registry Number
4747-71-1
SMILES
O=C=NC1CCCC1
InChI Key
CZALJDQHONFVFU-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
Names and Synonyms
- Cyclopentyl Isocyanate Synonym
- Cyclopentane, isocyanato- Synonym
- Isocyanic acid, cyclopentyl ester Synonym
- Isocyanatocyclopentane Synonym
- Cyclopentyl isocyanate Synonym
- 1-Cyclopentyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.144 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CZALJDQHONFVFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopentyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.2648000000000001 | RDKit |
| 1.2648 | RDKit | |
| 1.15 | chempirical lib | |
| Molar Refractivity | 30.377499999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 111.068413908 g/mol | RDKit |
| Boiling Point | 145-147 °C @ 750 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 111.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO.
