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77971

(S)-(−)-α-Methylbenzyl isocyanate

Name: (<I>S</I>)-(−)-α-Methylbenzyl isocyanate
Brand: SIAL

purum, ≥98.0% (sum of enantiomers, GC)

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

EC Number:

238-698-6

UNSPSC Code:

12352000

PubChem Substance ID:

24887152

Beilstein/REAXYS Number:

4230972

MDL number:

MFCD00002036

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grade

purum

assay

≥98.0% (sum of enantiomers, GC)

optical activity

[α]20/D −10.5±1°, neat

optical purity

enantiomeric ratio: ~98:2 (GC)

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

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-/m0/s1

InChI key

JJSCUXAFAJEQGB-QMMMGPOBSA-N

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pictograms

GHS06,GHS08

signalword

Danger

hcodes

H315,H317,H319,H330,H334,H335,H412

pcodes

P260 - P273 - P280 - P302 + P352 - P304 + P340 + P310 - P305 + P351 + P338

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

Regulatory Information

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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)

Derivatization of (+/-)-5-[(2-methylphenoxy)methyl]-2-amino-2-oxazoline, an imidazoline binding sites ligand, with (+)-(R)-alpha-methylbenzyl isocyanate for drug monitoring purposes.

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

Global Trade Item Number

SKU	GTIN
370215-5G	04061836677312

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