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Phenethyl Isocyanate
CAS: 1943-82-4 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1943-82-4
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
Phenethyl Isocyanate
β-Phenylethyl isocyanate
2-Phenylethyl isocyanate
Phenethyl isocyanate
(2-Isocyanatoethyl)benzene
Phenethyl alcohol, isocyanate
Isocyanic acid, phenethyl ester
Benzene, (2-isocyanatoethyl)-
Identifiers:
SMILES:
O=C=NCCc1ccccc1
InChI:
InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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 |
|---|---|---|
| molecular_mass | 147.18 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 109-111 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NCCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0618 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HACRKYQRZABURO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Phenethyl isocyanate None | Legacy Database |
| LogP | 1.5649 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.134500000000024 | RDKit |
