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Molecule
(-)-Α-Methylbenzyl Isocyanate
CAS: 14649-03-7 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14649-03-7
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
14649-03-7
SMILES
C[C@H](N=C=O)c1ccccc1
InChI Key
JJSCUXAFAJEQGB-QMMMGPOBSA-N
InChI
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
Names and Synonyms
- (-)-Α-Methylbenzyl Isocyanate Synonym
- Benzene, [(1S)-1-isocyanatoethyl]- Synonym
- Isocyanic acid, α-methylbenzyl ester, (-)- Synonym
- Benzene, (1-isocyanatoethyl)-, (S)- Synonym
- [(1S)-1-Isocyanatoethyl]benzene Synonym
- (-)-α-Phenylethyl isocyanate Synonym
- (-)-1-Phenylethyl isocyanate Synonym
- (-)-1-Phenethyl isocyanate Synonym
- (-)-(S)-α-Phenethyl isocyanate Synonym
- (-)-α-Methylbenzyl isocyanate Synonym
- S-(-)-α-Phenylethyl isocyanate Synonym
- (S)-(-)-α-Methylbenzyl isocyanate Synonym
- (-)-(S)-α-Methylbenzyl isocyanate Synonym
- (S)-α-Methylbenzyl isocyanate Synonym
- (S)-1-Phenylethyl isocyanate Synonym
- (S)-1-Phenethyl isocyanate Synonym
- (-)-(S)-α-Phenylethyl isocyanate Synonym
- (S)-1-Phenyl-1-isocyanatoethane Synonym
- [(S)-1-Isocyanatoethyl]benzene Synonym
- (S)-(-)-Alpha-methylbenzyl isocyanate Synonym
- [(1S)-1-Isocyanatoethyl]benzene 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 | |
| Canonical SMILES | O=C=NC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JJSCUXAFAJEQGB-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | (-)-α-Methylbenzyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.0834 | RDKit |
| Molar Refractivity | 42.978500000000025 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 | 42 °C @ 0.1 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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
