(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

Catalog Number	PKG Qty.	Price	Quantity


45-220566-1G	1 g	$73.90 1/EA		Add To Favorites
45-220566-5G	5 g	$177.00 1/EA		Add To Favorites

Properties
Descriptions
Safety Info.
Basic Data

assay	98%
bp	55-56 °C/2.5 mmHg (lit.)
density	1.045 g/mL at 20 °C (lit.)
form	liquid
InChI	1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
InChI key	JJSCUXAFAJEQGB-QMMMGPOBSA-N
optical activity	[α]20/D −10°, neat
optical purity	ee: 96% (GLC)
Quality Level	100
refractive index	n20/D 1.5145 (lit.)
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	n20/D 1.5145 (lit.)
Storage Temp.	2-8°C
UNSPSC	12352118

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