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Molecule
Phenethyl Isocyanate
CAS: 1943-82-4 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1943-82-4
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
1943-82-4
SMILES
O=C=NCCc1ccccc1
InChI Key
HACRKYQRZABURO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
Names and Synonyms
- Phenethyl Isocyanate Common Name
- Benzene, (2-isocyanatoethyl)- Synonym
- Isocyanic acid, phenethyl ester Synonym
- Phenethyl alcohol, isocyanate Synonym
- (2-Isocyanatoethyl)benzene Synonym
- Phenethyl isocyanate Synonym
- 2-Phenylethyl isocyanate Synonym
- β-Phenylethyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0618 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C=NCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HACRKYQRZABURO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenethyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.5649 | RDKit |
| Molar Refractivity | 43.134500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
| Boiling Point | 109-111 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 147.18 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
