sec-Butyl Isothiocyanate - ≥98%(GC) , CAS No.4426-79-3

CAS: 4426-79-3 Cat. No.: B140604 Formule: C₅H₉NS Poids moléculaire: 115.19 Numéro CE: 224-609-8

GRADE & PURITY ≥98%(GC)

Synonyms

4-TRIFLUOROMETHYLPHENYLACETONITRILE | BBL027965 | BDBM50096278 | J-802072 | 2-BUTYL ISOTHIOCYANATE, (+/-)- | AKOS016042567 | FT-0635288 | FEMA NO. 4419 | 2-BUTYLISOTHIOCYANATE [FHFI] | AKOS000212507 | Q27251375 | STK397518 | DTXSID80863392 | Isothiocyanic

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

4-TRIFLUOROMETHYLPHENYLACETONITRILE | BBL027965 | BDBM50096278 | J-802072 | 2-BUTYL ISOTHIOCYANATE, (+/-)- | AKOS016042567 | FT-0635288 | FEMA NO. 4419 | 2-BUTYLISOTHIOCYANATE [FHFI] | AKOS000212507 | Q27251375 | STK397518 | DTXSID80863392 | Isothiocyanic

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

508813499

Sourires canoniques

CCC(C)N=C=S

IUPAC Name

2-isothiocyanatobutane

InChIKey

TUFJIDJGIQOYFY-UHFFFAOYSA-N

INCHI

1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3

Isomères SMILES

CCC(C)N=C=S

Poids moléculaire

115.19

Reaxy-Rn

1720744

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720744&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Isothiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic 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
• Description: This 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: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive ;air sensitive
• Indice de réfraction: 1.49
• Point d'éclair (°C): 44 °C
• Point d'ébullition (°C): 159°C
• Poids moléculaire: 115.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 115.046 Da
• Monoisotopic Mass: 115.046 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1