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Isopropyl Isocyanate
CAS: 1795-48-8 | C4H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1795-48-8
Molecular Formula:
C4H7NO
Molecular Weight:
85.106 g/mol
Names and Synonyms:
Isopropyl Isocyanate
Synonym
Propane, 2-isocyanato-
Synonym
Isocyanic acid, isopropyl ester
Synonym
2-Isocyanatopropane
Synonym
Isopropyl isocyanate
Synonym
1-Methylethyl isocyanate
Synonym
n-Isopropyl isocyanate
Synonym
Propan-2-yl isocyanate
Synonym
Methyl ethyl isocyanate
Synonym
Identifiers:
SMILES:
CC(C)N=C=O
InChI:
InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi-key | InChIKey=GSLTVFIVJMCNBH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 216-217 °C None | Legacy Database |
| cas-name | Isopropyl isocyanate None | Legacy Database |
| molecular_mass | 85.11 g/mol | Legacy Database |
| cas-boiling-point | 74.5 °C None | Legacy Database |
| cas-canonical-smile | O=C=NC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3 None | Legacy Database |
| LogP | 0.7306 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 85.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 85.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.25749999999999 | RDKit |