N-Isopropylacrylamide CAS#: 2210-25-5; 凯望编码 (ChemWhat Code): 209030

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

Identification

英文名N-Isopropylacrylamide
IUPAC NameN-propan-2-ylprop-2-enamide
分子结构Structure of N-Isopropylacrylamide CAS 2210-25-5
CAS编号 2210-25-5
EINECS Number218-638-5
MDL NumberMFCD00041913
Beilstein Registry NumberNo data available
别名N-IsopropylacrylamideN-Isopropylacrylamid
分子式C6H11NO
分子量113.158
InChIInChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)
InChI KeyQNILTEGFHQSKFF-UHFFFAOYSA-N
Canonical SMILESCC(C)NC(=O)C=C
Patent Information
Patent IDTitlePublication Date
CN110183344Method for synthesizing acrylamide derivative2019
JP2017/186303MANUFACTURING METHOD OF β-SUBSTITUTED PROPIONIC ACID AMIDE AND N-SUBSTITUTED (METH)ACRYLAMIDE2017

Physical Data

AppearanceLight yellow solid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
78
60 – 63
64hexane
Boiling Point, °CPressure (Boiling Point), Torr
110 – 11515
Description (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Further physical properties of the complex24 – 44N-tert-Butylacrylamide, N,N-Dimethylacrylamide

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1101
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6
Spectrum1Hdimethylsulfoxide-d626300
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands, Spectrumpotassium bromide
ATR (attenuated total reflectance), Bands
Spectrum potassium bromide
Description (Mass Spectrometry)
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)
Spectrum1,4-dioxane

Route of Synthesis (ROS)

Route of Synthesis (ROS) of N-Isopropylacrylamide CAS 2210-25-5
Route of Synthesis (ROS) of N-Isopropylacrylamide CAS 2210-25-5
ConditionsYield
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 2585.81 Torr; for 15h; Autoclave;99%
With (1+)*OTf(1-); Gantrez 149; bis[(2-diphenylphosphino)ethyl]amine hydrochloride; hydrogen at 25℃; 1.) CH3CN, 10 h; 2.) H2O;94%
With 1-methyl-pyrrolidin-2-one; hydrogen; polymer-bound Pd(0) phosphine catalyst at 20℃;
With Pd*apo-ferritin; hydrogen In water-d2 at 7℃; for 1h; pH=7.5;
With hydrogen In water; toluene for 2.5h; pH=3 – 7;>= 99 %Chromat.

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (90.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, 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
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量113.159
logP0.885
HBA2
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)29.1
Rotatable Bond (RotB)3
Matching Veber Rules2
Use Pattern
3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents.

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