2-ACETONICOTINIC ACID CAS#: 89942-59-6; ChemWhat Code: 1231017

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name2-ACETONICOTINIC ACID
IUPAC Name2-acetylpyridine-3-carboxylic acid
Molecular Structure2-ACETONICOTINIC-ACID-CAS-89942-59-6
CAS Registry Number 89942-59-6
MDL NumberMFCD05662419
Synonyms2-Acetylnicotinic acid
89942-59-6
2-acetylpyridine-3-carboxylic Acid
3-Pyridinecarboxylic acid, 2-acetyl-
2-Acetylnicotinicacid
SCHEMBL2584629
AMY9400
DTXSID20888701
JYUCDFZMJMRPHS-UHFFFAOYSA-N
MFCD05662419
AKOS006295456
SB54033
FT-0642150
EN300-206970
O10637
A843379
2-(Bromomethyl)-6,7-dichloro-2,3-dihydrobenzo[b][1,4]dioxine
Molecular FormulaC8H7NO3
Molecular Weight165.15
InChIInChI=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, hexane
127 – 128benzene
130
127H2O

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts1HCDCl3
Spin-spin coupling constantsCDCl3
Chemical shifts13Cdimethylsulfoxide-d6
Chemical shifts1HCDCl3, dimethylsulfoxide-d6
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
BandsBands
Spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Absorption maximaH2O2702570

Route of Synthesis (ROS)

Route of Synthesis (ROS) 2-ACETONICOTINIC ACID CAS 89942-59-6
Route of Synthesis (ROS) 2-ACETONICOTINIC ACID CAS 89942-59-6
ConditionsYield
Stage #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 Procedure
250 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)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 light
HS Code
StorageUnder room temperature away from light
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
Molecular Weight165.148
logP0.351
HBA4
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)67.26
Rotatable Bond (RotB)2
Matching Veber Rules2
Use Pattern
2-ACETONICOTINIC ACID CAS#: 89942-59-6 is used in a Pesticide intermediates.

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