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· · COA & SDS Disponible para cada producto · Same-day shipping on in-stock items 4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-fluorobenzoate , CAS No.844459-93-4
Synonyms
ML094 | 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-fluorobenzoate | 4-fluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester | SMR001318016 | MLS002276478 | MLS002391450 | CHEBI:93076 | HMS2210J07 | HMS3
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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 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
ML094 | 4-[(5-naphthalen-1-yl-1, 3, 4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-fluorobenzoate | 4-fluorobenzoic acid 4-[[5-(1-naphthalenyl)-1, 3, 4-oxadiazol-2-yl]thio]but-2-ynyl ester | SMR001318016 | MLS002276478 | MLS002391450 | CHEBI:93076 | HMS2210J07 | HMS3
Condiciones de almacenamiento de almacenamiento
Room temperature
Propiedades del producto Nombres e identificadores Sonrisas canónicas C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F IUPAC Name 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-fluorobenzoate InChIKey BZGQMGJZXODGJM-UHFFFAOYSA-N INCHI 1S/C23H15FN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2 Isómeros SMILES C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F Peso molecular 418.4 Reaxy-Rn 20973187 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20973187&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 Naphthalenes Subclass Not available Intermediate Tree Nodes Not available Direct Parent Naphthalenes Alternative Parents 4-halobenzoic acids and derivatives Benzoic acid esters Benzoyl derivatives Alkylarylthioethers Fluorobenzenes Aryl fluorides 1,3,4-oxadiazoles Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Organofluorides Organic oxides Organooxygen compounds Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Naphthalene - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aryl thioether - Fluorobenzene - Alkylarylthioether - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Azole - Heteroaromatic compound - Oxadiazole - 1,3,4-oxadiazole - Carboxylic acid ester - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound Descripción This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 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 (humanos) Objetivos asociados (no humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Peso molecular 418.400 g/mol XLogP3 5.200 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 7 Rotatable Bond Count 6 Exact Mass 418.079 Da Monoisotopic Mass 418.079 Da Topological Polar Surface Area 90.500 Ų Heavy Atom Count 30 Formal Charge 0 Complexity 643.000 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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