Back to Search
Propyl Isocyanate
CAS: 110-78-1 | C4H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-78-1
Molecular Formula:
C4H7NO
Molecular Mass:
85.11 g/mol
Names and Synonyms:
Propyl Isocyanate
Propane, 1-isocyanato-
Isocyanic acid, propyl ester
1-Isocyanatopropane
Propyl isocyanate
1-Propyl isocyanate
n-Propyl isocyanate
NSC 89688
Identifiers:
SMILES:
CCCN=C=O
InChI:
InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3
Key Properties
Boiling Point
83.5 °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 |
| 85.10599999999998 g/mol | RDKit | |
| 85.052763844 g/mol | RDKit | |
| Boiling Point | 83.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQURWGJAWSLGQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 0.7322 | RDKit |
| Molar Refractivity | 23.27949999999999 | RDKit |
