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· · COA & SDS Disponible para cada producto · Same-day shipping on in-stock items n-Octyl Isothiocyanate - ≥98%(GC) , CAS No.4430-45-9
Synonyms
MFCD00041139 | 1-Isothiocyanatooctane | UNII-9I83N3TI03 | 1-octyl isothiocyanate | EINECS 224-625-5 | SCHEMBL331051 | TRIMETHYLSILYLMETHYL ISOCYANIDE | octylisothiocyanate | Isothiocyanic Acid n-Octyl Ester | ?OCTYL ISOTHIOCYANATE | 9I83N3TI03 | FT-060799
Storage
Argon charged,Room temperature
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Why this grade ≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Argon charged,Room temperature Ships Normal Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Descripción general
1-Octyl isothiocyanate can be used to produce 1-(6-methyl-quinolin-2-yl)-3-octyl-thiourea. It is used as intermediates in pharmaceutical industry.
Specifications Sinónimos
MFCD00041139 | 1-Isothiocyanatooctane | UNII-9I83N3TI03 | 1-octyl isothiocyanate | EINECS 224-625-5 | SCHEMBL331051 | TRIMETHYLSILYLMETHYL ISOCYANIDE | octylisothiocyanate | Isothiocyanic Acid n-Octyl Ester | ?OCTYL ISOTHIOCYANATE | 9I83N3TI03 | FT-060799
Especificaciones y pureza
≥98%(GC)
Condiciones de almacenamiento de almacenamiento
Argon charged, Room temperature
Nombres e identificadores Pubchem Sid 504755257 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504755257 Sonrisas canónicas CCCCCCCCN=C=S IUPAC Name 1-isothiocyanatooctane InChIKey YEZHGQZHWKJPCM-UHFFFAOYSA-N INCHI 1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3 Isómeros SMILES CCCCCCCCN=C=S Peso molecular 171.3 Beilstein 1760783 Reaxy-Rn 1760783 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760783&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organosulfur compounds Clase 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 Descripción 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.
Estructura 3D Objetivos asociados (no humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Solubilidad It hydrolyzes in water. Sensibilidad Moisture Sensitive Índice de refracción 1.49 Punto de inflamación (°F) 156.2℉ Punto de inflamación (°C) 69°C(lit.) Punto de ebullición (°C) 120°C/10mmHg Peso molecular 171.310 g/mol XLogP3 5.000 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 7 Exact Mass 171.108 Da Monoisotopic Mass 171.108 Da Topological Polar Surface Area 44.500 Ų Heavy Atom Count 11 Formal Charge 0 Complexity 117.000 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
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