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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.)

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

Related Categories

Signal Word

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 Code

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

WGK

WGK 2

Flash Point(F)

212.0 °F - closed cup

Flash Point(C)

100 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Sigma-Aldrich

B95736

Butyl isocyanate

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Sigma-Aldrich

139742

Phenyl isothiocyanate

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)
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
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.
H G Schaefer et al.
Journal of chromatography, 527(2), 351-359 (1990-05-18)
A reversed-phase high-performance liquid chromatographic method is described, which allows the simultaneous quantification of propranolol and 4-hydroxypropranolol enantiomers in human plasma. After extraction from plasma (pH 10.5) using ethyl acetate, the enantiomers are derivatized with R-(+)-phenylethylisocyanate as chiral derivatization reagent
A new synthesis of isocyanates.
Gittos MW, et al.
Journal of the Chemical Society. Perkin Transactions 1, 2, 141-143 (1976)
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