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CAS RN: 103-72-0 | Product Number: A5513

Phenyl Isothiocyanate [for HPLC Labeling]

Purity: >99.0%(GC)
Chemical Substance Law (ENCS):   3-3239
  • Isothiocyanic Acid Phenyl Ester
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Product Number A5513
Purity / Analysis Method >99.0%(GC)
Grade Ace
Molecular Formula / Molecular Weight C__7H__5NS = 135.18 
Physical State (20 deg.C) Liquid
Storage Temperature 0-10°C
Store Under Inert Gas Store under inert gas
Condition to Avoid Moisture Sensitive,Heat Sensitive
Packaging and Container 5ML-Ampule (View image)
CAS RN 103-72-0
Reaxys Registry Number 471392
PubChem Substance ID 87563160
SDBS (AIST Spectral DB) 4809
Merck Index (14) 7297
MDL Number


Appearance Colorless to Light yellow clear liquid
Purity(GC) min. 99.0 %
Effect test of HPLC derivatization Effective as labeling agent for DL-Alanine.
Properties (reference)
Melting Point -21 °C
Boiling Point 71 °C/1 mmHg
Flash point 88 °C
Specific Gravity (20/20) 1.14
Refractive Index 1.65
Solubility (soluble in) Ether,Alcohol
Pictogram Pictogram Pictogram Pictogram
Signal Word Danger
Hazard Statements H301 : Toxic if swallowed.
H314 : Causes severe skin burns and eye damage.
H410 : Very toxic to aquatic life with long lasting effects.
H227 : Combustible liquid.
Precautionary Statements P501 : Dispose of contents/ container to an approved waste disposal plant.
P273 : Avoid release to the environment.
P270 : Do not eat, drink or smoke when using this product.
P210 : Keep away from heat/sparks/open flames/hot surfaces. No smoking.
P264 : Wash skin thoroughly after handling.
P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.
P370 + P378 : In case of fire: Use dry sand, dry chemical or alcohol-resistant foam to extinguish.
P391 : Collect spillage.
P303 + P361 + P353 : IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water/shower.
P301 + P330 + P331 : IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P363 : Wash contaminated clothing before reuse.
P301 + P310 + P330 : IF SWALLOWED: Immediately call a POISON CENTER/doctor. Rinse mouth.
P304 + P340 + P310 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Immediately call a POISON CENTER/doctor.
P305 + P351 + P338 + P310 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. Immediately call a POISON CENTER/doctor.
P403 + P235 : Store in a well-ventilated place. Keep cool.
P405 : Store locked up.
Related Laws:
Chemical Substance Law (ENCS) 3-3239
Fire Defense Law Group-4-3-III
RTECS# NX9275000
Transport Information:
UN Number UN2922
Class 8 / 6.1
Packing Group II
HPLC Labeling Reagent for Amines

The compound 1 is an HPLC labeling reagent, which has an isothiocyano group, can easily react with an amino group to form the corresponding thiourea. The resultant thiourea can be also derivatized into a phenylthiohydantoin (PTH) derivative under acidic conditions. The PTH is stable enough to reach the detector without any decomposition under reversed phase HPLC. An excellent chromatogram can be obtained by measuring at 269 nm for UV detection.

Application examples:
[Amino acids, Peptides]
1.5 µmol of a sample is dissolved into 1 mL of 60% aqueous pyridine solution containing labeling reagent 1 (15 mg), and incubated at 40 °C for 1 h.After cooling to room temperature, the reaction mixture is diluted with 1 mL of water, and excess amount of 1 is removed by extraction (benzene 2 mL x 4 times). The aqueous layer is evaporated, and dried in desiccator. To the residue, 1.5 mL of mixed solution (3 N HCl and 60% AcOH, 1 : 1) is added to hydrolyzed at 40 °C for 30 min under a nitrogen atmosphere. After cooling to room temperature, the reaction mixture is diluted with 2 mL of water, and extracted with 2 mL of ethyl acetate, next 2 mL of benzene. The organic layers are combined to use it as an HPLC sample.



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