phenyl isothiocyanate

isothiocyanic acid, phenyl ester

CAS: 103-72-0 C7 H5 N S MW: 135.18885000

Identification

Namephenyl isothiocyanate
IUPACisothiocyanatobenzene
CAS Number103-72-0
EINECS203-138-1
FDA UNII0D58F84LSU
Molecular FormulaC7 H5 N S
Molecular Weight135.18885000
MDL NumberMFCD00004798
Nikkaji NumberJ5.019I
Beilstein0471392
XlogP33.30 (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 SDSView
Oral/Parenteral Toxicityintraperitoneal-mouse LD50 100 mg/kg
Dermal Toxicitysubcutaneous-mouse LD50 250 mg/kg
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categorynatural substances and extractives
Recommendation for phenyl isothiocyanate usage levels up tonot for fragrance use.
Recommendation for phenyl isothiocyanate flavor usage levels up tonot for flavor use.

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Potential Uses

None Found

Natural Occurrence

mustard PMC

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.