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

CAS: 56601-42-4 Cat. No.: C140532 Fórmula: C₄H₅NS Peso molecular: 99.16 Beilstein Registry Number: 3600974 Número CE: 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

Sinónimos

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

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504756121

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756121

Sorrisos canónicos

C1CC1N=C=S

IUPAC Name

isothiocyanatocyclopropane

InChIKey

JGFBQFKZKSSODQ-UHFFFAOYSA-N

INCHI

1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2

SMILES isoméricas

C1CC1N=C=S

WGK Alemanha

3

Peso molecular

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
    • 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 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
• Descrição: 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

Propriedades químicas e físicas

• Sensibilidade: Moisture Sensitive
• Índice de refração: 1.548
• Ponto de inflamação (°F): 129.2 °F
• Ponto de inflamação (°C): 57℃
• Ponto de ebulição (°C): 87-88℃/35mmHg
• Peso molecular: 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