phenyl isothiocyanate
isothiocyanic acid, phenyl ester
Identification
| Name | phenyl isothiocyanate |
| IUPAC | isothiocyanatobenzene |
| CAS Number | 103-72-0 |
| EINECS | 203-138-1 |
| FDA UNII | 0D58F84LSU |
| Molecular Formula | C7 H5 N S |
| Molecular Weight | 135.18885000 |
| MDL Number | MFCD00004798 |
| Nikkaji Number | J5.019I |
| Beilstein | 0471392 |
| XlogP3 | 3.30 (est) |
Regulatory
Physical Properties
| Assay | 95.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 1.13400 to 1.13700 @ 20.00 °C. |
| Pounds per Gallon - (est). | 9.447 to 9.472 |
| Refractive Index | 1.64800 to 1.65300 @ 20.00 °C. |
| Boiling Point | 220.00 to 221.00 °C. @ 760.00 mm Hg, 129.00 to 50.00 °C. @ 0.00 mm Hg |
| Vapor Pressure | 0.200000 mmHg @ 25.00 °C. (est) |
| Flash Point | 190.00 °F. TCC ( 87.78 °C. ) |
| logP (o/w) | 3.280 |
| Soluble in | water, 89.9 mg/L @ 25 °C (exp) |
No sensory data available
Safety Information
| Preferred SDS | View |
| Oral/Parenteral Toxicity | intraperitoneal-mouse LD50 100 mg/kg |
| Dermal Toxicity | subcutaneous-mouse LD50 250 mg/kg |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | natural substances and extractives |
| Recommendation for phenyl isothiocyanate usage levels up to | not for fragrance use. |
| Recommendation for phenyl isothiocyanate flavor usage levels up to | not for flavor use. |
Charkit Chemical Corporation
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Glentham Life Sciences Ltd
The Chemical, Biochemical & Research Essentials Supplier
Glentham Life Sciences is a supplier of fine chemicals and raw materials with warehousing, laboratories and packaging facilities in the UK.
Potential Uses
Natural Occurrence
Synonyms
benzene-1-isothiocyanate
benzenisothiocyanate
phenyl mustard oil
phenyl thioisocyanate
phenylisothiocyanate
iso
thiocyanatobenzene
iso
thiocyanic acid phenyl ester
iso
thiocyanic acid, phenyl ester
PubMed:
The role dietary of bioactive compounds on the regulation of histone acetylases and deacetylases: A review.
PubMed:
Chemical properties in fruits of mulberry species from the Xinjiang province of China.
PubMed:
Analysis of amino acid composition in proteins of animal tissues and foods as pre-column o-phthaldialdehyde derivatives by HPLC with fluorescence detection.
PubMed:
A chemical approach for the reduction of beauvericin in a solution model and in food systems.
PubMed:
Identification of a hepatoprotective peptide in wheat gluten hydrolysate against D-galactosamine-induced acute hepatitis in rats.
PubMed:
Study of the chemical reduction of the fumonisins toxicity using allyl, benzyl and phenyl isothiocyanate in model solution and in food products.
PubMed:
Identification of food-derived elastin peptide, prolyl-glycine (Pro-Gly), in human blood after ingestion of elastin hydrolysate.
PubMed:
Identification of a novel food-derived collagen peptide, hydroxyprolyl-glycine, in human peripheral blood by pre-column derivatisation with phenyl isothiocyanate.
PubMed:
Isothiocyanate profile and selective antibacterial activity of root, stem, and leaf extracts derived from Raphanus sativus L.
PubMed:
Acaricidal constituents isolated from Sinapis alba L. seeds and structure-activity relationships.
PubMed:
Identification of food-derived bioactive peptides in blood and other biological samples.
PubMed:
Phenethyl isothiocyanate suppresses receptor activator of NF-kappaB ligand (RANKL)-induced osteoclastogenesis by blocking activation of ERK1/2 and p38 MAPK in RAW264.7 macrophages.
PubMed:
Mass spectrometric detection of attomole amounts of the prion protein by nanoLC/MS/MS.
PubMed:
Determination of theanine in commercial tea by liquid chromatography with fluorescence and diode array ultraviolet detection.
PubMed:
Improvement in isolation and identification of food-derived peptides in human plasma based on precolumn derivatization of peptides with phenyl isothiocyanate.
PubMed:
Determination of amino acids in foods by reversed-phase HPLC with new precolumn derivatives, butylthiocarbamyl, and benzylthiocarbamyl derivatives compared to the phenylthiocarbamyl derivative and ion exchange chromatography.
PubMed:
Isolation and identification of indigestible pyroglutamyl peptides in an enzymatic hydrolysate of wheat gluten prepared on an industrial scale.
PubMed:
Analysis of glycated and ascorbylated proteins by gas chromatography-mass spectrometry.
PubMed:
Method validation study of hypoglycin A determination in ackee fruit.
PubMed:
Investigation on the formation and the determination of gamma-glutamyl-beta-alanylhistidine and related isopeptide in the macromolecular fraction of beef soup stock.
PubMed:
Amino acid profile of milk-based infant formulas.
PubMed:
Effect of hydrolysis time on the determination of amino acids in samples of soybean products with ion-exchange chromatography or precolumn derivatization with phenyl isothiocyanate.
PubMed:
CS(2) blinds in Brassica crops: false positive results in the dithiocarbamate residue analysis by the acid digestion method.
PubMed:
Quantitative separation of 4-hydroxyproline from skeletal muscle collagen by micellar electrokinetic capillary electrophoresis.
PubMed:
Determination of amino acids in the foods by reversed-phase high-performance liquid chromatography with a new precolumn derivative, butylthiocarbamyl amino acid, compared to the conventional phenylthiocarbamyl derivatives and ion-exchange chromatography.
PubMed:
Isocratic high-performance liquid chromatographic determination of tryptophan in infant formulas.
PubMed:
Determination of free glutamic acid in a variety of foods by high-performance liquid chromatography.
PubMed:
The clastogenic effects of isothiocyanates.
PubMed:
Evaluation of liquid chromatographic analysis of nutritionally important amino acids in food and physiological samples.
PubMed:
Quantitation of total protein deposits on contact lenses by means of amino acid analysis.
PubMed:
Comparison of liquid chromatographic method to AOAC microbiological method for determination of L-tryptophan in tablets and capsules.
PubMed:
Precolumn phenylisothiocyanate derivatization and liquid chromatography of amino acids in food.
PubMed:
Confirmation of domoic acid in molluscan shellfish by chemical derivatization and reversed-phase liquid chromatography.
PubMed:
Complete amino acid analysis in hydrolysates of foods and feces by liquid chromatography of precolumn phenylisothiocyanate derivatives.
PubMed:
Amino acid analysis utilizing phenylisothiocyanate derivatives.
PubMed:
Measurement of branched chain amino acids in blood plasma by high performance liquid chromatography.
PubMed:
A new, rapid, high-sensitivity analysis of amino acids in food type samples.
PubMed:
Four-week toxicity study of phenyl isothiocyanate in rats.