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Molecule
Allyl Isocyanate
CAS: 1476-23-9 · C4H5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1476-23-9
- Molecular Formula
- C4H5NO
- Molecular Mass
- 83.09 g/mol
Identifiers
CAS Registry Number
1476-23-9
SMILES
C=CCN=C=O
InChI Key
HXBPYFMVGFDZFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2
Names and Synonyms
- Allyl Isocyanate Common Name
- 1-Propene, 3-isocyanato- Synonym
- Isocyanic acid, allyl ester Synonym
- 3-Isocyanato-1-propene Synonym
- Propene, 3-isocyanato- Synonym
- Allyl isocyanate Synonym
- 2-Propenyl isocyanate Synonym
- NSC 96964 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.08999999999999 g/mol | RDKit | |
| Boiling Point | 87-89 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HXBPYFMVGFDZFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl 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 | 0.5082 | RDKit |
| Molar Refractivity | 23.18549999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 83.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 83.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO.
