(S)-(-)-1-Phenylethyl isocyanate - CAS 14649-03-7

(S)-(-)-1-Phenylethyl isoCyanate is a chiral resolution reagent to separate racemic compounds into different mirror isomers and is an important tool for the production of optically active drugs.

Catalog Number

14649-03-7

CAS

14649-03-7

IUPAC Name

[(1S)-1-isocyanatoethyl]benzene

Synonyms

Benzene, [(1S)-1-isocyanatoethyl]-; Benzene, (1-isocyanatoethyl)-, (S)-; Isocyanic acid, α-methylbenzyl ester, (-)-; (-)-(S)-α-Methylbenzyl isocyanate; (-)-(S)-α-Phenethyl isocyanate; (-)-(S)-α-Phenylethyl isocyanate; (-)-1-Phenethyl isocyanate; (-)-1-Phenylethyl isocyanate; (-)-α-Methylbenzyl isocyanate; (-)-α-Phenylethyl isocyanate; (S)-(-)-Alpha-methylbenzyl isocyanate; (S)-(-)-α-Methylbenzyl isocyanate; (S)-1-Phenethyl isocyanate; (S)-1-Phenyl-1-isocyanatoethane; (S)-1-Phenylethyl isocyanate; (S)-α-Methylbenzyl isocyanate; [(S)-1-Isocyanatoethyl]benzene; S-(-)-α-Phenylethyl isocyanate

Molecular Weight

147.17

Molecular Formula

C9H9NO

Product Information

Canonical SMILES

CC(C1=CC=CC=C1)N=C=O

InChI

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

Purity

≥95%

MDL

MFCD00002036

Physical State

Liquid

Appearance

Clear Colorless to Pale Yellow Liquid

Storage

Store at 2-8°C

Boiling Point

42°C at 0.1 Torr

Melting Point

65°C

Flash Point

65 °C(149.0 °F)

Density

0.98±0.1 g/cm3

Optical Activity

-10° (neat)

Solubility

Soluble in Water

Refractive Index

1.51

Hazard Class

6.1

TSCA

WGK Germany

Packing Groups

Safety Information

Signal Word

Danger

Precautionary Statement

P210 - P235 - P260 - P264b - P271 - P280 - P284 - P285 - P302+P352 - P304+P340 - P305+P351+P338 - P310 - P312 - P332+P313 - P362 - P370+P378q - P501c - X

Hazard Statements

H315 - H319 - H330 - H334 - H335

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Mass