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456179

Sigma-Aldrich

Phenethyl isocyanate

98%

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About This Item

Linear Formula:
C6H5CH2CH2NCO
CAS Number:
1943-82-4
Molecular Weight:
147.17
EC Number:
413-080-0
MDL number:
MFCD00037044
UNSPSC Code:
12352100
PubChem Substance ID:
24869132
NACRES:
NA.22

assay

98%

refractive index

n20/D 1.522 (lit.)

bp

210 °C (lit.)

density

1.063 g/mL at 25 °C (lit.)

functional group

amine
isocyanate
phenyl

SMILES string

O=C=NCCc1ccccc1

InChI

1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChI key

HACRKYQRZABURO-UHFFFAOYSA-N

signalword

Danger

Hazard Classifications

Acute Tox. 3 Inhalation - Acute Tox. 4 Oral - Aquatic Chronic 2 - Resp. Sens. 1 - Skin Corr. 1A - Skin Sens. 1

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk_germany

WGK 2

flash_point_f

212.0 °F - closed cup

flash_point_c

100 °C - closed cup

ppe

Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
16112BO
15929BQ
15515TR
11409PS
08611HO

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J Gal et al.
Drug metabolism and disposition: the biological fate of chemicals, 9(6), 557-560 (1981-11-01)
Chiral secondary alcohols were treated with (S)-(-)-1-phenylethyl isocyanate. For each racemic alcohol, the resulting diastereomeric urethane derivatives were resolved on flexible fused-silica capillary GLC columns with retention times of 15 min or less. Derivatization of individual enantiomers showed that the
Silica gel high-performance liquid chromatography for the simultaneous determination of propranolol and 4-hydroxypropranolol enantiomers after chiral derivatization.
M J Wilson et al.
Journal of chromatography, 310(2), 424-430 (1984-10-12)
Q S Yu et al.
FEBS letters, 221(2), 325-326 (1987-09-14)
The S-configuration for (+)-primaquine prepared from the racemate by chemical resolution was established by solid-state X-ray analysis of the (+)-1-phenylethylurea obtained with R-(+)-1-phenylethylisocyanate.
Peter Rose et al.
World journal of gastroenterology, 11(26), 3990-3997 (2005-07-05)
Hydrogen sulfide (H(2)S) is a prominent gaseous constituent of the gastrointestinal (GI) tract with known cytotoxic properties. Endogenous concentrations of H(2)S are reported to range between 0.2-3.4 mmol/L in the GI tract of mice and humans. Considering such high levels
H Spahn-Langguth et al.
Journal of analytical toxicology, 15(6), 327-331 (1991-11-01)
For the enantiospecific assay of propranolol in biological material, formation of diastereomeric derivatives is one possible approach. The aim of the present study was the development and optimization of three analytical methods based on different chiral reagents: phenylethylisocyanate and the
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