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139742

Sigma-Aldrich

Phenyl isothiocyanate

reagent grade, 98%

Synonym(s):

PITC

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About This Item

Linear Formula:
C6H5NCS
CAS Number:
103-72-0
Molecular Weight:
135.19
Beilstein:
471392
EC Number:
203-138-1
MDL number:
MFCD00004798
UNSPSC Code:
12352100
PubChem Substance ID:
24848430
NACRES:
NA.21

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.)

SMILES string

S=C=Nc1ccccc1

InChI

1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

InChI key

QKFJKGMPGYROCL-UHFFFAOYSA-N

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General description

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

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.
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.
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

H301,H314,H317,H334

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

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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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)
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)
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.
Jiapeng Leng et al.
Journal of the American Society for Mass Spectrometry, 22(7), 1204-1213 (2011-09-29)
A multifunctional isothiocyanate-based isotope labeling reagent, [d (0)]-/[d (6)]-4,6-dimethoxy pyrimidine-2-isothiocyanate (DMPITC), has been developed for accurate N-terminus identification in peptide sequencing and comparative protein analysis by ESI Ion-trap TOF mass spectrometry. In contrast with the conventional labeling reagent phenyl isothiocyanate
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