Propyl Isothiocyanate - ≥98%(GC) , CAS No.628-30-8

CAS: 628-30-8 Cat. No.: P140610 Summenformel: C₄H₇NS Molekulargewicht: 101.17 Beilstein Registry Number: 1740199 EG-Nummer: 211-035-8 PubChem CID: 69403

GRADE & PURITY ≥98%(GC)

Synonyms

Isothiocyanic acid, propyl ester | FT-0627524 | J-670001 | D91136 | AI3-37783 | J-802263 | 1-isothiocynatopropane | 1-Isothiocyanatopropane | 1-isothiocyanato-propane | Propane, 1-isothiocyanato- | 1-propyl isothiocyanate | DTXSID50211881 | EINECS 211-035

Storage

Argon charged,Room temperature

Shipped In

Normal

Übersicht

Propyl isothiocyanate has been tested as fumigant against the larvae of a caribbean fruit fly Anastrepha suspense.
Propyl isothiocyanate has been employed as internal standard in the analysis of low-volatility sulphur compounds in wines using solid-phase microextraction and GC.

Specifications

Synonyme

Isothiocyanic acid, propyl ester | FT-0627524 | J-670001 | D91136 | AI3-37783 | J-802263 | 1-isothiocynatopropane | 1-Isothiocyanatopropane | 1-isothiocyanato-propane | Propane, 1-isothiocyanato- | 1-propyl isothiocyanate | DTXSID50211881 | EINECS 211-035

Spezifikationen & Reinheit

≥98%(GC)

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 508813498
• Kanonisches Lächeln: CCCN=C=S
• IUPAC Name: 1-isothiocyanatopropane
• InChIKey: KKASGUHLXWAKEZ-UHFFFAOYSA-N
• INCHI: 1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
• Isomere SMILES: CCCN=C=S
• WGK Deutschland: 3
• PubChem CID: 69403
• UN-Nummer: 2924
• Verpackungsgruppe: II
• Molekulargewicht: 101.17
• Beilstein: 1740199
• Reaxy-Rn: 1740199

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

LoVo (4724 Activities)

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Zugehörige Ziele (nicht menschlich)

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Rhizoctonia solani (2251 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture Sensitive
• Brechungsindex: 1.504
• Flammpunkt (°F): 5 °F
• Flammpunkt (°C): -15°C
• Siedepunkt (°C): 153°C
• Molekulargewicht: 101.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 101.03 Da
• Monoisotopic Mass: 101.03 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 63.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1