(R)-(+)-α-Methylbenzyl isocyanate

SIAL/77968 - for chiral derivatization, LiChropur^™, ≥99.0%

Synonym: (R)-(+)-1-Phenylethyl isocyanate

CAS Number: 33375-06-3
Empirical Formula (Hill Notation): C₉H₉NO
Molecular Weight: 147.17
EC Number: 251-485-2
MDL Number: MFCD00063015
Linear Formula: C₆H₅CH(CH₃)NCO
Product Type: Chemical

Catalog Number	PKG Qty.	Price	Quantity


45-77968-1ML	1 mL	$185.00 1/EA		Add To Favorites
45-77968-5ML	5 mL	$727.00 1/EA		Add To Favorites

Properties
Descriptions
Safety Info.
Basic Data

assay	≥99.0%
	≥99.0% (sum of enantiomers, GC)
bp	55-56 °C/2.5 mmHg (lit.)
density	1.045 g/mL at 20 °C (lit.)
	1.046 g/mL at 20 °C
form	liquid
grade	for chiral derivatization
InChI	1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
InChI key	JJSCUXAFAJEQGB-MRVPVSSYSA-N
optical activity	[α]20/D +10.5±0.5°, neat
optical purity	enantiomeric ratio: ≥99.5:0.5 (GC)
quality	LiChropur^™
Quality Level	100
refractive index	n20/D 1.513
	n20/D 1.513 (lit.)
SMILES string	C[C@@H](N=C=O)c1ccccc1
storage temp.	2-8°C
technique(s)	HPLC: suitable

Application:	(R)-(+)-MBIC has been used in derivatization of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol to form 4-(methylnitrosamino)-1-(a-methylbenzylcarbamoyl)-1-(3-pyridyl)butane. It has also been used in isolating hydroxyl acid, converting it to Methyl-4-[(S)-a-methylbenzylcarbamoyl]-4-(3-pyridyl)- butanoate which was further analysed by LC-MS/MS.1 It reacts with hydrate hydrochloride ketoaniline to yield hemiaminal, 3-((1R)-1-Phenylethyl)-(4S)-6-chloro-4-hydroxy-4-(trifluoromethyl)-1,3,4-trihydroquinazolin-2-one.
General description:	(R)-(+)-a-Methylbenzyl isocyanate [(R)-(+)-MBIC] is a derivatizing agent.
Legal Information:	LiChropur is a trademark of Merck KGaA, Darmstadt, Germany
Other Notes:	Reagent used for the determination of the enantiomeric purity of alcohols and amines
Packaging:	1, 5 mL in glass bottle
Recommended products:	Discover LiChropur reagents ideal for HPLC or LC-MS analysis

Symbol	GHS06,GHS08
Signal word	Danger
Hazard statements	H315 - H317 - H319 - H330 - H334 - H335
Precautionary statements	P260 - P264 - 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	≥99.0% (sum of enantiomers, GC); ≥99.0%
bp	55-56 °C/2.5 mmHg (lit.)
Density	1.045 g/mL at 20 °C (lit.); 1.046 g/mL at 20 °C
Refractive Index	n20/D 1.513 (lit.); n20/D 1.513
Storage Temp.	2-8°C
UNSPSC	12000000

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