Allyl isothiocyanate - ≥95%, stabilized with BHT , CAS No.57-06-7

CAS: 57-06-7 Cat. No.: A477314 Formule: C4H5NS Poids moléculaire: 99.15 Beilstein Registry Number: 773748 Numéro CE: 200-309-2
DISPONIBLE À COMMANDE
GRADE & PURITY ≥95% stabilized with BHT
Synonyms
Allyl isothiocyanate (natural) | ALLYL ISOTHIOCYANATE [WHO-DD] | AB01563144_01 | CHEBI:73224 | EN300-19008 | Senf oel | ALLYL ISOTHIOCYANATE | GTPL2420 | Isothiocyanate d'allyle [French] | Oleum sinapis volatile | Tox21_302890 | ALLYL ISOTHIOCYANATE [FCC]
Storage
Store at 2-8°C,Argon charged
Shipped In
Wet ice,FedEx DG Service
★
Size
Allemagne (EU)
USA*
Price
Qty
5g
A477314-5g
—
2 En stock

10,33€

12,93€
Enregistrer 2,60 € (20.13%)
25g
A477314-25g
—
9 En stock

17,27€

21,61€
Enregistrer 4,34 € (20.08%)
100g
A477314-100g
—
2 En stock

49,37€

58,92€
Enregistrer 9,55 € (16.20%)
500g
A477314-500g
—
2 En stock

183,01€

214,24€
Enregistrer 31,24 € (14.58%)
Enter a quantity for the sizes you want to add.
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Why this grade

≥95%, stabilized with BHT for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C,Argon charged Ships Wet ice,FedEx DG Service Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 8 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Vue d’ensemble

Description

Allyl isothiocyanate (AITC) was suitable for use in the following studies:Quantitation of theN-acetylcysteine conjugate of AITC in human urine after ingestion of mustard.Evaluation of the fungitoxic activity of AITC vapour onPenicillium expansumon pears, particularly on a thiabendazole (TBZ)-resistantP. expansumstrainin vivo, to verify whether AITC treatment could be a substitute for TBZ.Study of the induction of acetylation of histone in mouse erythroleukemia cells by some organosulfur compounds.

Specifications

Synonymes
Allyl isothiocyanate (natural) | ALLYL ISOTHIOCYANATE [WHO-DD] | AB01563144_01 | CHEBI:73224 | EN300-19008 | Senf oel | ALLYL ISOTHIOCYANATE | GTPL2420 | Isothiocyanate d'allyle [French] | Oleum sinapis volatile | Tox21_302890 | ALLYL ISOTHIOCYANATE [FCC]
Spécifications et pureté
≥95%, stabilized with BHT
Mécanismes biochimiques et physiologiques
Naturally occurring constituent of cruciferous vegetables that has anti-tumor and anti-oxidant properties. Induces the activity of phase II detoxification enzymes in the urinary bladder and, thus, may be chemoprotective against bladder cancer.
Conditions de stockage de stockage
Store at 2-8°C,Argon charged
Expédié en
Wet ice,FedEx DG Service
Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.
Pureté
≥95%
Noms et identifiants
Pubchem Sid504750975
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504750975
Sourires canoniquesC=CCN=C=S
IUPAC Name3-isothiocyanatoprop-1-ene
InChIKeyZOJBYZNEUISWFT-UHFFFAOYSA-N
INCHI1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Isomères SMILES C=CCN=C=S
WGK Allemagne 1
RTECS NX8225000
CAS alternatif 57-06-7,8007-40-7
Numéro NSC 5572
Numéro ONU 1545
Groupe d'emballage II
Termes d'entrée MeSH allyl isothiocyanate;allylsenevol
Poids moléculaire 99.15
Beilstein 773748
Reaxy-Rn 773748
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=773748&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganosulfur compounds
ClasseIsothiocyanates
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentIsothiocyanates
Alternative Parents Propargyl-type 1,3-dipolar organic compounds  Organopnictogen compounds  Organonitrogen compounds  Hydrocarbon derivatives  
Molecular FrameworkAliphatic acyclic compounds
Substituents Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
External Descriptors isothiocyanate
Structure 3D
Modèle de structure chimique interactif





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Mécanismes d'action
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

17 results found

Lot NumberCertificate TypeDateArticle
F2527010Certificate of AnalysisJan 09, 2023 A477314
L2516115Certificate of AnalysisJan 09, 2023 A477314
L2516114Certificate of AnalysisJan 09, 2023 A477314
L2515065Certificate of AnalysisJan 09, 2023 A477314
L2426177Certificate of AnalysisJan 09, 2023 A477314
L2402044Certificate of AnalysisJan 09, 2023 A477314
K2420187Certificate of AnalysisJan 09, 2023 A477314
H2615061Certificate of AnalysisJan 09, 2023 A477314
H2613085Certificate of AnalysisJan 09, 2023 A477314
B2318864Certificate of AnalysisJan 09, 2023 A477314
D2401050Certificate of AnalysisJan 09, 2023 A477314
C2625179Certificate of AnalysisJan 09, 2023 A477314
B2418206Certificate of AnalysisJan 09, 2023 A477314
B2318901Certificate of AnalysisJan 09, 2023 A477314
B2318887Certificate of AnalysisJan 09, 2023 A477314
B2318886Certificate of AnalysisJan 09, 2023 A477314
B2318869Certificate of AnalysisJan 09, 2023 A477314
Propriétés chimiques et physiques
Indice de réfraction1.529
Point d'éclair (°F)46 °C
Point d'éclair (°C)46 °C
Point d'ébullition (°C)150°C
Point de fusion (°C)-80°C
Poids moléculaire99.160 g/mol
XLogP32.400
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass99.0143 Da
Monoisotopic Mass99.0143 Da
Topological Polar Surface Area44.500 Ų
Heavy Atom Count6
Formal Charge0
Complexity81.500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
FAQ et articles
Citations of This Product
Calculateurs de solution
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