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Dimethyl 5-ethynylisophthalate CAS#: 313648-56-5
IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameDimethyl 5-ethynylisophthalateIUPAC Namedimethyl 5-ethynylbenzene-1,3-dicarboxylateMolecular StructureCAS Registry Number 313648-56-5MDL NumberMFCD14635808SynonymsDimethyl 5-ethynylisophthalate313648-56-5dimethyl 5-ethynylbenzene-1,3-dicarboxylateMFCD14635808Dimethyl 5-ethynylbenzene-1,3-dioate1,3-DIMETHYL 5-ETHYNYLBENZENE-1,3-DICARBOXYLATEDimethyl5-ethynylisophthalateYSZC136SCHEMBL2065024AB9130Dimethyl 5-ethynylisophthalate, 97%BS-50456DB-319201CS-0110870EN300-11689002Molecular FormulaC12H10O4Molecular Weight218.2 InChIInChI=1S/C12H10O4/c1-4-8-5-9(11(13)15-2)7-10(6-8)12(14)16-3/h1,5-7H,2-3H3InChI KeyRSSODPUFUQKWIK-UHFFFAOYSA-NSMILESCOC(=O)C1=CC(=CC(=C1)C#C)C(=O)OC

Patent InformationPatent IDTitlePublication DateWO2019/117733THE USE OF ACETYLENE DERIVATIVES IN RUMINANTS2019

Physical Data

Melting Point, °C Solvent (Melting Point) 127 - 128134 - 136ethanol127 - 128124 - 125130 - 131

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hchloroform-d124.84400Chemical shifts, Spectrum13Cchloroform-d124.84101DEPT (Distorsionless Enhancement by Polarisation Transfer), Chemical shifts, Spectrum13Cchloroform-d124.84100Chemical shifts, Spectrum13Cchloroform-d124.84100Chemical shifts, Spectrum1Hchloroform-d1500Chemical shifts13Cchloroform-d1125Chemical shifts1Hchloroform-d1500

Description (IR Spectroscopy)Solvent (IR Spectroscopy)BandspolyethyleneBandsnujol

Route of Synthesis (ROS)

Route-of-DiMethyl-5-ethynylisophthalate-CAS-313648-56-5

ConditionsYieldWith lithium aluminium hydride In tetrahydrofuran at 20℃;Experimental Procedure1.5-1 Step 5-1: Synthesis of e1:In a 250mL flask, weigh e0 (5.00g) and dissolve it in 100mL of THF, add LiAlH4 (2.0eq) under an ice bath, and then warm to room temperature to react overnight;The progress of the reaction is monitored by the dot plate, and the reaction is completely post-processed;The reaction solution was poured into 300 mL of ice water, stirred, suction filtered, washed with water, dried, and dried to obtain a bright yellow solid (3.2 g, 87.7% yield). The hydrogen spectrum of the compound is shown in Figure 8.87.7%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationUnder the room temperature and away from lightHS CodeStorageUnder the room temperature and away from lightShelf Life1 yearMarket Price

DruglikenessLipinski rules componentMolecular Weight218.209logP2.392HBA4HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)52.6Rotatable Bond (RotB)4Matching Veber Rules2

Use PatternLigand used in a synthesis of heterocycles by palladium-catalyzed C-N cross coupling of 3-bromothiophenes with 2-aminopyridines. Also used in a ruthenium-catalyzed alkylation of active methylene compounds with alcohols. Metal chelating ligand for catalysis. https://www.chemwhat.com/dimethyl-5-ethynylisophthalate-cas-313648-56-5/

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IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data Identification Product Namemethylammonium iodideIUPAC Namemethylazanium;iodide Molecular StructureCAS Registry Number 14965-49-2MDL NumberMFCD28100833SynonymsMethylammonium iodide14965-49-2methylazanium;iodideEINECS 239-037-4methylazanium iodideMethanamine, hydriodideMethyl ammonium iodideMethylamine.hydriodicacidSCHEMBL1534750Methylammonium Iodide, anhydrousDB-221235NS00086090Molecular FormulaCH6INMolecular Weight158.97InChIInChI=1S/CH5N.HI/c1-2;/h2H2,1H3;1HInChI KeyLLWRXQXPJMPHLR-UHFFFAOYSA-N  Canonical SMILESC. Patent InformationPatent IDTitlePublication DateWO2023/180219A METHOD FOR SYNTHESIS OF HALIDE SALTS2023CN113845428Preparation method of perovskite material powder2021WO2018/169373METHOD OF PREPARING LUMINESCENT NANO-SHEET, LUMINESCENT NANO-SHEET MATERIAL, LUMINESCENT NANO-SHEET FILM, BACK LIGHT, AND LIQUID CRYSTAL DISPLAY APPARATUS2018WO2015/32748AMORPHOUS MATERIAL AND THE USE THEREOF2018 ...
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