(S)-(−)-α-Methylbenzyl isocyanate
ALDRICH/220566 - 98%
Synonym: (S)-(−)-1-Phenylethyl isocyanate
CAS Number: 14649-03-7
Empirical Formula (Hill Notation): C9H9NO
Molecular Weight: 147.17
EC Number: 238-698-6
MDL Number: MFCD00002036
Linear Formula: C6H5CH(CH3)NCO
Product Type: Chemical
| assay | 98% |
| bp | 55-56 °C/2.5 mmHg (lit.) |
| density | 1.045 g/mL at 20 °C (lit.) |
| form | liquid |
| functional group | amine |
| isocyanate | |
| phenyl | |
| InChI | 1S/C9H9NO/c1-8(10-7-11)9- |
| InChI key | JJSCUXAFAJEQGB-QMMMGPOBSA |
| optical activity | [α]20/D −10°, neat |
| optical purity | ee: 96% (GLC) |
| Quality Level | 100  |
| refractive index | n |
| SMILES string | C[C@H](N=C=O)c1ccccc1 |
| storage temp. | 2-8°C |
| Application: | (S)-(-)-α-Methylbenzyl isocyanate may be used as a chiral auxiliary for the resolution of racemic (±)-6aR,11aR-maackiain to give the (-)-form, which is a key intermediate for synthesizing (-)-cabenegrin A-I. |
| General description: | (S)-(-)-α-Methylbenzyl isocyanate is a commonly used chiral derivatizing agent for the resolution of enantiomers. |
| Packaging: | 1, 5 g in glass bottle |
| Symbol |   GHS06,GHS08 |
| Signal word | Danger |
| Hazard statements | H315 - H317 - H319 - H330 - H334 - H335 - H412 |
| Precautionary statements | P260 - P273 - P280 - P302 + P352 - P304 + P340 + P310 - P305 + P351 + P338 |
| Hazard Codes | T |
| Risk Statements | 23-36/37/38-42 |
| Safety Statements | 23-26-45 |
| RIDADR | UN 2206PSN1B 6.1 / PGIII |
| WGK Germany | WGK 3 |
| Flash Point(F) | 149.0 °F - closed cup |
| Flash Point(C) | 65 °C - closed cup |
| Purity | 98% |
| bp | 55-56 °C/2.5 mmHg (lit.) |
| Density | 1.045 g/mL at 20 °C (lit.) |
| Refractive Index | n |
| Storage Temp. | 2-8°C |
| UNSPSC | 12352118 |