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Merck

139742

Sigma-Aldrich

Phenyl isothiocyanate

reagent grade, 98%

Synonym(s):

PITC

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About This Item

Linear Formula:
C6H5NCS
CAS Number:
Molecular Weight:
135.19
Beilstein:
471392
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.21

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grade

reagent grade

Assay

98%

form

liquid

refractive index

n20/D 1.6515 (lit.)

bp

218 °C (lit.)

mp

−21 °C (lit.)

solubility

water: insoluble

density

1.132 g/mL at 20 °C (lit.)

functional group

isothiocyanate

SMILES string

S=C=Nc1ccccc1

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General description

Phenyl isothiocyanate is an aromatic isothiocyanate. It participates in dehydration reactions of alcohols.[1] It is widely used for synthesis of various biologically important heterocyclic compounds.[2]

Application

Phenyl isothiocyanate may be employed as a derivatization reagent for high-performance liquid chromatographic (HPLC) analysis of various amphetamine derivatives in body fluids for forensic purposes.[3]
Phenyl isothiocyanate (PIT) modified with polyethylene glycol (PEG), can be used as a reagent for PEGylation of protein using human serum albumin as a model protein.[4]
Derivatizing reagent for primary and secondary amines. Used in sequencing peptides by Edman degradation and in amino acid analyses by HPLC.

Signal Word

Danger

Hazard Statements

Hazard Classifications

Acute Tox. 3 Oral - Resp. Sens. 1 - Skin Corr. 1B - Skin Sens. 1

Storage Class Code

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

WGK

WGK 3

Flash Point(F)

190.4 °F - closed cup

Flash Point(C)

88 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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PEGylation of human serum albumin: reaction of PEG-phenyl-isothiocyanate with protein
Meng F, et al.
Bioconjugate Chemistry, 19(7), 1352-1360 (2008)
One-pot dehydrations using phenyl isothiocyanate.
Majetich G, et al.
Tetrahedron Letters, 56(23), 3326-3329 (2015)
Amin Zolali et al.
Combinatorial chemistry & high throughput screening, 17(7), 610-613 (2014-03-19)
An efficient, one-pot and three-component synthesis of biologically important heterocyclic compounds is described from the reaction of primary amines and phenyl isothiocyanate in the presence of acryloyl chloride at room temperature without the need to use any catalyst.
Determination of phenylisothiocyanate derivatives of amphetamine and its analogues in biological fluids by HPLC-APCI-MS or DAD.
Bogusz MJ, et al.
Journal of Analytical Toxicology, 21(1), 59-69 (1997)
R Thippeswamy et al.
Journal of agricultural and food chemistry, 54(19), 7014-7019 (2006-09-14)
Two liquid chromatographic methods that involve precolumn derivatization with o-phthaladehyde (OPA) and phenylisothiocyanate (PITC) with fluorescence and diode array UV detection for the determination of theanine have been developed. The chromatographic separations were achieved by reverse-phase high-performance liquid chromatography using

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