EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

phenyl isothiocyanate
isothiocyanic acid, phenyl ester

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Name:isothiocyanatobenzene
CAS Number: 103-72-0Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:203-138-1
FDA UNII: 0D58F84LSU
Nikkaji Web:J5.019I
Beilstein Number:0471392
MDL:MFCD00004798
XlogP3:3.30 (est)
Molecular Weight:135.18885000
Formula:C7 H5 N S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
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
Boiling Point: 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)
 water, 138.6 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Charkit Chemical
PHENYL ISOTHIOCYANATE
EMD Millipore
For experimental / research use only.
Phenyl Isothiocyanate
Glentham Life Sciences
Phenyl isothiocyanate, 99%
Santa Cruz Biotechnology
For experimental / research use only.
Phenyl Isothiocyanate ≥97%
Sigma-Aldrich: Aldrich
For experimental / research use only.
Phenyl Isothiocyanate reagent grade, 98%
TCI AMERICA
For experimental / research use only.
Phenyl Isothiocyanate >99.0%(GC)
 
Safety Information:
Preferred SDS: View
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intraperitoneal-mouse LD50 100 mg/kg
National Technical Information Service. Vol. AD277-689

oral-mouse LD50 87 mg/kg
KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED
Agents and Actions, A Swiss Journal of Pharmacology. Vol. 8, Pg. 610, 1978.

intraperitoneal-rat LDLo 150 mg/kg
Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.

Dermal Toxicity:
subcutaneous-mouse LD50 250 mg/kg
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 505, 1955.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
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.
 
Safety References:
EPI System: View
Daily Med:search
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
Carcinogenic Potency Database:Search
EPA Substance Registry Services (TSCA):103-72-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7673
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
isothiocyanatobenzene
Chemidplus:0000103720
RTECS:NX9275000 for cas# 103-72-0
 
References:
 isothiocyanatobenzene
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:103-72-0
Pubchem (cid):7673
Pubchem (sid):134972403
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2930.90.2900
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 mustard
Search PMC Picture
 
Synonyms:
 benzene-1-isothiocyanate
 benzenisothiocyanate
 phenyl mustard oil
 phenyl thioisocyanate
 phenylisothiocyanate
isothiocyanatobenzene
isothiocyanic acid phenyl ester
isothiocyanic acid, phenyl ester
 

Articles:

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.
 
Notes:
None found
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