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(-)-Α-Methylbenzyl Isocyanate
CAS: 14649-03-7 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14649-03-7
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
(-)-Α-Methylbenzyl Isocyanate
Benzene, [(1S)-1-isocyanatoethyl]-
Isocyanic acid, α-methylbenzyl ester, (-)-
Benzene, (1-isocyanatoethyl)-, (S)-
[(1S)-1-Isocyanatoethyl]benzene
(-)-α-Phenylethyl isocyanate
(-)-1-Phenylethyl isocyanate
(-)-1-Phenethyl isocyanate
(-)-(S)-α-Phenethyl isocyanate
(-)-α-Methylbenzyl isocyanate
S-(-)-α-Phenylethyl isocyanate
(S)-(-)-α-Methylbenzyl isocyanate
(-)-(S)-α-Methylbenzyl isocyanate
(S)-α-Methylbenzyl isocyanate
(S)-1-Phenylethyl isocyanate
(S)-1-Phenethyl isocyanate
(-)-(S)-α-Phenylethyl isocyanate
(S)-1-Phenyl-1-isocyanatoethane
[(S)-1-Isocyanatoethyl]benzene
(S)-(-)-Alpha-methylbenzyl isocyanate
[(1S)-1-Isocyanatoethyl]benzene
Identifiers:
SMILES:
C[C@H](N=C=O)c1ccccc1
InChI:
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
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
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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0834 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-boiling-point | 42 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NC(C=1C=CC=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JJSCUXAFAJEQGB-QMMMGPOBSA-N None | Legacy Database |
| cas-melting-point | 65 °C None | Legacy Database |
| cas-name | (-)-α-Methylbenzyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.978500000000025 | RDKit |
