N-(p-toluenesulfonyl)-N’-(3-p-toluenesulfonyloxyphenyl)urea CAS#: 232938-43-1; 凯望编码 (ChemWhat Code): 1410014

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

Identification

英文名N-(p-toluenesulfonyl)-N’-(3-p-toluenesulfonyloxyphenyl)urea
IUPAC Name[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] 4-methylbenzenesulfonate
分子结构Structure of N-(p-toluenesulfonyl)-N'-(3-p-toluenesulfonyloxyphenyl)urea CAS# 232938-43-1
CAS编号 232938-43-1
EINECS NumberNo data available
MDL NumberMFCD00227166
Beilstein Registry NumberNo data available
别名1-Ethyl-2,3,3-trimethyl-3H-indolium iodide;1-Ethyl-2,3,3-trimethyl-3H-indoliumiodid;3H-Indolium, 1-ethyl-2,3,3-trimethyl-, iodide;Iodure de 1-éthyl-2,3,3-triméthyl-3H-indolium
分子式C21H20N2O6S2
分子量315.193
InChIInChI=1S/C13H18N.HI/c1-5-14-10(2)13(3,4)11-8-6-7-9-12(11)14;/h6-9H,5H2,1-4H3;1H/q+1;/p-1
InChI KeyWHXDRZOCHPMFIX-UHFFFAOYSA-M
Canonical SMILES[I-].[N+]=2(c1ccccc1C(C=2C)(C)C)CC
Patent Information
Patent IDTitlePublication Date
WO2007/14847STABLE AQUEOUS DISPERSIONS OF COLOUR DEVELOPER2007

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
156 – 159
155 – 158
154 – 158
63 – 64

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6500
Description (Mass Spectrometry)
liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of N-(p-toluenesulfonyl)-N'-(3-p-toluenesulfonyloxyphenyl)urea CAS 232938-43-1
Route of Synthesis (ROS) of N-(p-toluenesulfonyl)-N’-(3-p-toluenesulfonyloxyphenyl)urea CAS 232938-43-1
ConditionsYield
With sodium hydroxide In lithium hydroxide monohydrate at 40℃; for 2h; Concentration; Temperature; Solvent;98%
With sodium hydroxide In N,N-dimethyl acetamide at 40 – 60℃; for 2h; pH=10 – 11; Cooling with ether-dry ice; Large scale;

Safety and Hazards

Pictogram(s)environment
GHS Hazard StatementsH411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP273, P391, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under 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460.532
logP3.823
HBA7
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)135.4
Rotatable Bond (RotB)8
Matching Veber Rules2
Use Pattern
N-(p-toluenesulfonyl)-N’-(3-p-toluenesulfonyloxyphenyl)urea CAS#: 232938-43-1 Used as the Thermal developer.
N-(p-toluenesulfonyl)-N’-(3-p-toluenesulfonyloxyphenyl)urea CAS#: 232938-43-1 as thermosensitive color developer
N-(p-toluenesulfonyl)-N’-(3-p-toluenesulfonyloxyphenyl)urea CAS#: 232938-43-1 as Coating/paints/lacquers
N-(p-toluenesulfonyl)-N’-(3-p-toluenesulfonyloxyphenyl)urea CAS#: 232938-43-1 as colour developer
N-(p-toluenesulfonyl)-N’-(3-p-toluenesulfonyloxyphenyl)urea CAS#: 232938-43-1 as Heat sensitive recording material

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