Cyclopropyl isothiocyanate - ≥97% , CAS No.56601-42-4

CAS: 56601-42-4 Cat. No.: C140532 Summenformel: C₄H₅NS Molekulargewicht: 99.16 Beilstein Registry Number: 3600974 EG-Nummer: 260-278-6

GRADE & PURITY ≥97%

Synonyms

Methylbutyrate | US10689367, Example 148.0 | FT-0624291 | AM20080903 | CHEBI:88382 | Isothiocyanatocyclopropane | isothiocyanato-cyclopropane | Q27160228 | GEO-00892 | EINECS 260-278-6 | SY062141 | AKOS000212501 | BDBM447822 | EN300-01262 | F9995-4196 | C

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

Methylbutyrate | US10689367, Example 148.0 | FT-0624291 | AM20080903 | CHEBI:88382 | Isothiocyanatocyclopropane | isothiocyanato-cyclopropane | Q27160228 | GEO-00892 | EINECS 260-278-6 | SY062141 | AKOS000212501 | BDBM447822 | EN300-01262 | F9995-4196 | C

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504756121
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756121
• Kanonisches Lächeln: C1CC1N=C=S
• IUPAC Name: isothiocyanatocyclopropane
• InChIKey: JGFBQFKZKSSODQ-UHFFFAOYSA-N
• INCHI: 1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
• Isomere SMILES: C1CC1N=C=S
• WGK Deutschland: 3
• Molekulargewicht: 99.16
• Beilstein: 3600974
• Reaxy-Rn: 3600974
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3600974&ln=

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 homomonocyclic 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 homomonocyclic 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture Sensitive
• Brechungsindex: 1.548
• Flammpunkt (°F): 129.2 °F
• Flammpunkt (°C): 57℃
• Siedepunkt (°C): 87-88℃/35mmHg
• Molekulargewicht: 99.160 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 99.0143 Da
• Monoisotopic Mass: 99.0143 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 89.700
• 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