3-Methoxypropyl isothiocyanate - ≥98% , CAS No.17702-11-3

CAS: 17702-11-3 Cat. No.: M300049 Summenformel: C₅H₉NOS Molekulargewicht: 131.2 EG-Nummer: 665-971-0

GRADE & PURITY ≥98%

Synonyms

3-Methoxypropyl isothiocyanate|17702-11-3|1-Isothiocyanato-3-methoxypropane|Propane, 1-isothiocyanato-3-methoxy-|3-methoxypropylisothiocyanate|Propane,1-isothiocyanato-3-methoxy-|SCHEMBL841893|DTXSID50170242|3-Methoxy-n-propyl isothiocyanate|1-isothiocyan

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

3-Methoxypropyl isothiocyanate | 17702-11-3 | 1-Isothiocyanato-3-methoxypropane | Propane, 1-isothiocyanato-3-methoxy- | 3-methoxypropylisothiocyanate | Propane,1-isothiocyanato-3-methoxy- | SCHEMBL841893 | DTXSID50170242 | 3-Methoxy-n-propyl isothiocyanate | 1-isothiocyan

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504757203
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757203
• Kanonisches Lächeln: COCCCN=C=S
• IUPAC Name: 1-isothiocyanato-3-methoxypropane
• InChIKey: UKVFWFDXYBLOLU-UHFFFAOYSA-N
• INCHI: 1S/C5H9NOS/c1-7-4-2-3-6-5-8/h2-4H2,1H3
• Isomere SMILES: COCCCN=C=S
• Molekulargewicht: 131.2
• Reaxy-Rn: 1751281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751281&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 Dialkyl ethers 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 - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 131.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 131.04 Da
• Monoisotopic Mass: 131.04 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 88.400
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 17702-11-3, the molecular formula is C5H9NOS, and the molecular weight is 131.2 g/mol. InChIKey UKVFWFDXYBLOLU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.