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(R)-(+)-α-Methylbenzyl isocyanate

SIAL/77968 - derivatization grade (chiral), 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
 $194.00
1/EA		 Add To Favorites
45-77968-5ML 5 mL
 $0.00
1/EA
CALL FOR PRICE		 Add To Favorites

 

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 derivatization grade (chiral)
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: Discover LiChropur reagents ideal for HPLC  or LC-MS  analysis
Other Notes: Reagent used for the determination of the enantiomeric purity of alcohols and amines
Packaging: 1, 5 mL in glass bottle
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 23151817

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