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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 Mass:
85.11 g/mol
Names and Synonyms:
Isopropyl Isocyanate
Propane, 2-isocyanato-
Isocyanic acid, isopropyl ester
2-Isocyanatopropane
Isopropyl isocyanate
1-Methylethyl isocyanate
n-Isopropyl isocyanate
Propan-2-yl isocyanate
Methyl ethyl isocyanate
Identifiers:
SMILES:
CC(C)N=C=O
InChI:
InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3
Key Properties
Boiling Point
74.5 °C
CAS Common Chemistry
Melting Point
216-217 °C
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 | 85.11 g/mol | CAS Common Chemistry |
| 85.106 g/mol | RDKit | |
| 85.052763844 g/mol | RDKit | |
| Boiling Point | 74.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSLTVFIVJMCNBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | Isopropyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.7306 | RDKit |
| Molar Refractivity | 23.25749999999999 | RDKit |
