77968

(R)-(+)-α-Methylbenzyl isocyanate

for chiral derivatization, LiChropur^™, ≥99.0%

• Synonym(s): (R)-(+)-1-Phenylethyl isocyanate
• Linear Formula: C₆H₅CH(CH₃)NCO
• CAS Number: 33375-06-3
• Molecular Weight: 147.17
• Beilstein/REAXYS Number: 3196930
• EC Number: 251-485-2
• MDL number: MFCD00063015
• UNSPSC Code: 12000000
• PubChem Substance ID: 329768059
• NACRES: NA.22

Properties

• grade: for chiral derivatization
• Quality Level: 100
• assay: ≥99.0% (sum of enantiomers, GC); ≥99.0%
• form: liquid
• optical activity: [α]20/D +10.5±0.5°, neat
• optical purity: enantiomeric ratio: ≥99.5:0.5 (GC)
• quality: LiChropur^™
• technique(s): HPLC: suitable
• refractive index: n20/D 1.513 (lit.); n20/D 1.513
• bp: 55-56 °C/2.5 mmHg (lit.)
• density: 1.045 g/mL at 20 °C (lit.); 1.046 g/mL at 20 °C
• storage temp.: 2-8°C
• SMILES string: C[C@@H](N=C=O)c1ccccc1
• 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

Description

General description

(R)-(+)-a-Methylbenzyl isocyanate [(R)-(+)-MBIC] is a derivatizing agent.

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.

Other Notes

Reagent used for the determination of the enantiomeric purity of alcohols and amines

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Legal Information

LiChropur is a trademark of Merck KGaA, Darmstadt, Germany

Safety Information

• pictograms: GHS06,GHS08
• signalword: Danger
• hcodes: H315,H317,H319,H330,H334,H335
• pcodes: P260 - P264 - P280 - P302 + P352 - P304 + P340 + P310 - P305 + P351 + P338
• Hazard Classifications: Acute Tox. 2 Inhalation - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3
• target_organs: Respiratory system
• Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials
• wgk_germany: WGK 3
• flash_point_f: 149.0 °F - closed cup
• flash_point_c: 65 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter