2-Isopropylimidazole CAS#: 36947-68-9; 凯望编码 (ChemWhat Code): 379944

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

Identification

英文名2-Isopropylimidazole
IUPAC Name2-propan-2-yl-1H-imidazole
分子结构Structure of 2-Isopropylimidazole CAS 36947-68-9
CAS编号 36947-68-9
EINECS Number253-286-6
MDL NumberMFCD00014486
Beilstein Registry NumberNo data available
别名2-Isopropylimidazole
分子式C6H10N2
分子量110.157
InChIInChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8)
InChI KeyFUOZJYASZOSONT-UHFFFAOYSA-N
Canonical SMILESCC(C)c1[nH]ccn1
Patent Information
Patent IDTitlePublication Date
WO2017/92742-PHENYL-6-IMIDAZOLYL-PYRIDINE-4-CARBOXAMIDE DERIVATIVES AND THEIR USE AS EAAT3 INHIBITORS2017
WO2016/193235IMIDAZOLE DERIVATIVES2016
US2014/235624SWEET FLAVOR MODIFIER2014

Physical Data

AppearanceWhite to off-white crystal powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
123
129H2O
Boiling Point, °C
256 – 260
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Stability constant of the complex with …H2O24.9Co(NO3)2
Stability constant of the complex with … H2O24.9Cd(NO3)2
Stability constant of the complex with …H2O24.9Cu(NO3)2
Stability constant of the complex with …toluene255,10,15,20-tetraphenyl-21H,23H-porphine zinc(II)
Stability constant of the complex with …toluene25C44H30N4(2-)*Zn(2+)

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Comment (NMR Spectroscopy)
Chemical shifts1HCDCl325
Chemical shifts1Hdimethylsulfoxide-d625
Spin-spin coupling constantsCDCl31H-1H
Spin-spin coupling constantsdimethylsulfoxide-d61H-1H
NMR
Description (IR Spectroscopy)
Fermi resonance
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2-Isopropylimidazole CAS# 36947-68-9
Route of Synthesis (ROS) of 2-Isopropylimidazole CAS# 36947-68-9
ConditionsYield
With iodine; anhydrous sodium carbonate In 1,4-dioxane; water monomer at 20℃; for 24h;97%
With iodine; sodium hydroxide In chloroform at 20℃; for 18h;57%
With iodine; potassium iodide; sodium hydroxide In water monomer at 20℃; Inert atmosphere;44%
With iodine; anhydrous sodium carbonate In 1,4-dioxane; water monomer at 20℃;

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (99.02%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (99.02%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
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 the room temperature and away from light
HS CodeNo data available
Storage2-lsopropylimidazole is supplied in 25Kg drum or the user’s appointed packages. It should be stored at room temperature in the original sealed container away from excessive heat and humidity. Please avoid acid and oxidant.
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量110.159
logP0.744
HBA2
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)28.68
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
Curing Agents for the epoxy resin
Intermediates for organic synthesis

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