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Merck
CN

77970

(S)-(−)-α-Methylbenzyl isocyanate

derivatization grade (chiral), LiChropur™, ≥99.0%

Synonym(s):

(S)-(−)-1-Phenylethyl isocyanate

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About This Item

Linear Formula:
C6H5CH(CH3)NCO
CAS Number:
14649-03-7
Molecular Weight:
147.17
MDL number:
MFCD00002036
UNSPSC Code:
23151817
NACRES:
NA.22
PubChem Substance ID:
329768061
EC Number:
238-698-6
Beilstein/REAXYS Number:
4230972
Assay:
≥99.0% (sum of enantiomers, GC), ≥99.0%
Form:
liquid

Key Documents

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InChI key

JJSCUXAFAJEQGB-QMMMGPOBSA-N

InChI

1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1

SMILES string

C[C@H](N=C=O)c1ccccc1

grade

derivatization grade (chiral)

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, n20/D 1.5145 (lit.)

bp

55-56 °C/2.5 mmHg (lit.)

density

1.045 g/mL at 20 °C (lit.)

storage temp.

2-8°C

Quality Level

100

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General description

(S)-(−)-α-Methylbenzyl isocyanate is a useful chiral derivatization reagent for all gas chromatography (GC) applications in the chiral field. It has been employed to meet the requirements for derivatization reagents for enantiomeric excess determinations.

Other Notes

Discover LiChropur reagents ideal for HPLC or LC-MS analysis

Legal Information

LiChropur is a trademark of Merck KGaA, Darmstadt, Germany

pictograms

Skull and crossbonesHealth hazard
GHS06,GHS08

signalword

Danger

Hazard Classifications

Acute Tox. 2 Inhalation - Aquatic Chronic 3 - 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

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

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Certificates of Analysis (COA)

Lot/Batch Number
BCCM5265
BCCD6570
BCBZ8112
BCBT3329

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High-performance liquid chromatographic determination of the enantiomers of beta-adrenoceptor blocking agents in biological fluids. II. Studies with atenolol.
S K Chin et al.
Journal of chromatography, 489(2), 438-445 (1989-04-14)
Myriam Matoga et al.
Journal of enzyme inhibition and medicinal chemistry, 17(6), 375-379 (2003-04-10)
The derivatization of racemic 5-[(2-methylphenoxy)methyl]-2-amino-2-oxazoline, developed as an imidazoline binding sites ligand, with (+)-(R)-alpha-methylbenzyl isocyanate was performed in chloroform. The reaction led to two pairs of diastereomers, which were separated by RP-HPLC. A kinetic study of the derivatization reaction was

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