IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name2-ACETONICOTINIC ACIDIUPAC Name2-acetylpyridine-3-carboxylic acidMolecular StructureCAS Registry Number 89942-59-6MDL NumberMFCD05662419Synonyms2-Acetylnicotinic acid89942-59-62-acetylpyridine-3-carboxylic Acid3-Pyridinecarboxylic acid, 2-acetyl-2-AcetylnicotinicacidSCHEMBL2584629AMY9400DTXSID20888701JYUCDFZMJMRPHS-UHFFFAOYSA-NMFCD05662419AKOS006295456SB54033FT-0642150EN300-206970O10637A8433792-(Bromomethyl)-6,7-dichloro-2,3-dihydrobenzodioxineMolecular FormulaC8H7NO3Molecular Weight165.15InChIInChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12)InChI KeyJYUCDFZMJMRPHS-UHFFFAOYSA-N Isomeric SMILESCC(=O)C1=C(C=CC=N1)C(=O)O
Physical Data
AppearancePowder
Melting Point, °C Solvent (Melting Point) 127 - 128methanol, diethyl ether, hexane127 - 128benzene130127H2O
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Chemical shifts1HCDCl3Spin-spin coupling constantsCDCl3Chemical shifts13Cdimethylsulfoxide-d6Chemical shifts1HCDCl3, dimethylsulfoxide-d6
Description (IR Spectroscopy)Solvent (IR Spectroscopy)BandsBandsSpectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1Absorption maximaH2O2702570
Route of Synthesis (ROS)
Route of Synthesis (ROS) 2-ACETONICOTINIC ACID CAS 89942-59-6
ConditionsYieldStage #1: 8-methylquinoline With sulfuric acid; oxygen; ozone In water at 1℃;Stage #2: With air In water at 60℃; for 2h;Stage #3: With sodium hydroxide In waterWith hydrogen In ethyl acetate at 20℃; under 7600.51 Torr; for 6h; Autoclave;Experimental Procedure250 kg of 8-methylquinoline (1.75 kmol) were dissolved in 3200 liters of water and 180 kg of 96% strength sulfuric acid (1.75 kmol).. The solution was cooled to a temperature of 1° C., and then a stream of oxygen which contained 50 to 60 g/M3 of ozone was introduced.. This was continued until the residual content of 8-methylquinoline was about 1 gram/liter (determination by means of GC).70%With sulfuric acid; dihydrogen peroxide; ozone 1.) HOAc, water, 0-5 deg C, 30 h, 2.) 45 deg C, 1.5 h; Yield given. Multistep reaction;
Safety and Hazards
Pictogram(s)SignalWarningGHS Hazard StatementsH315 (100%): Causes skin irritation H319 (100%): Causes serious eye irritation H335 (100%): May cause respiratory irritation Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
TransportationUnder room temperature away from lightHS CodeStorageUnder room temperature away from lightShelf Life2 yearsMarket Price
DruglikenessLipinski rules componentMolecular Weight165.148logP0.351HBA4HBD1Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)67.26Rotatable Bond (RotB)2Matching Veber Rules2
Use Pattern2-ACETONICOTINIC ACID CAS#: 89942-59-6 is used in a Pesticide intermediates.
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