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· · COA & SDS Disponible para cada producto · Same-day shipping on in-stock items 3-METHYLBENZYL THIOCYANATE , CAS No.3696-66-0
Synonyms
3-Methylbenzyl isothiocyanate|3696-66-0|1-(Isothiocyanatomethyl)-3-methylbenzene|Benzene, 1-(isothiocyanatomethyl)-3-methyl-|Benzene,1-(isothiocyanatomethyl)-3-methyl-|SCHEMBL2341886|DTXSID20190457|NUXFAFWRXGFTQJ-UHFFFAOYSA-N|GEO-02500|MFCD00060410|AKOS01
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Why this grade for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping 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.
Specifications Sinónimos
3-Methylbenzyl isothiocyanate | 3696-66-0 | 1-(Isothiocyanatomethyl)-3-methylbenzene | Benzene, 1-(isothiocyanatomethyl)-3-methyl- | Benzene, 1-(isothiocyanatomethyl)-3-methyl- | SCHEMBL2341886 | DTXSID20190457 | NUXFAFWRXGFTQJ-UHFFFAOYSA-N | GEO-02500 | MFCD00060410 | AKOS01
Condiciones de almacenamiento de almacenamiento
Room temperature
Nombres e identificadores Sonrisas canónicas CC1=CC(=CC=C1)CN=C=S IUPAC Name 1-(isothiocyanatomethyl)-3-methylbenzene InChIKey NUXFAFWRXGFTQJ-UHFFFAOYSA-N INCHI 1S/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3 Isómeros SMILES CC1=CC(=CC=C1)CN=C=S Peso molecular 163.243 Reaxy-Rn 2082567 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082567&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 Benzenoids Clase Benzene and substituted derivatives Subclass Toluenes Intermediate Tree Nodes Not available Direct Parent Toluenes Alternative Parents Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Molecular Framework Aromatic homomonocyclic compounds Substituents Toluene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound Descripción This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group. 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 Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Peso molecular 163.240 g/mol XLogP3 3.800 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 2 Exact Mass 163.046 Da Monoisotopic Mass 163.046 Da Topological Polar Surface Area 44.500 Ų Heavy Atom Count 11 Formal Charge 0 Complexity 161.000 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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