1,3-Bis(trimethylsilyl)urea CAS#: 18297-63-7; ChemWhat Code: 1406078

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

Identification

Product Name1,3-Bis(trimethylsilyl)urea
IUPAC NameN,N’-bis(trimethylsilyl)urea
Molecular StructureStructure of 1,3-Bis(trimethylsilyl)urea CAS 18297-63-7
CAS Registry Number 18297-63-7
EINECS Number242-177-9
MDL NumberMFCD00008260
Beilstein Registry Number1937452
Synonyms1,3-Bis(trimethylsilyl)harnstoff;1,3-Bis(trimethylsilyl)urea;1,3-Bis(triméthylsilyl)urée;N,N’-Bis(trimethylsilyl)urea
Urea, N,N’-bis(trimethylsilyl)- ;1,3-BIS(TRIMETHYLSILYL)UREA
1,3-Bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene chloride;1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride;1,3-Bis(trimethylsilyl)harnstoff
Molecular FormulaC7H20N2OSi2
Molecular Weight204.417
InChIInChI=1S/C7H20N2OSi2/c1-11(2,3)8-7(10)9-12(4,5)6/h1-6H3,(H2,8,9,10)
InChI KeyMASDFXZJIDNRTR-UHFFFAOYSA-N
Canonical SMILESC[Si](C)(C)NC(=O)N[Si](C)(C)C
Patent Information
Patent IDTitlePublication Date
WO2006/33446AMINOALCOHOL DERIVATIVES2006
US2001/20105Catalyst for use in production of epoxide, method for producing the catalyst, and method for producing epoxide2001
US5665717Carbacephalosporin compound, their preparation and use1997

Physical Data

AppearanceLight yellow flaky solid
SolubilityIt is soluble in water as well as soluble in alcohol, benzene.
Flash Point88 ºC
Refractive index1.5560 (estimate)
SensitivityAir Sensitive & Hygroscopic
Melting Point, °C Solvent (Melting Point)
218 – 220
231 – 232
152ethyl acetate
Boiling Point, °C
212

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Comment (NMR Spectroscopy)
Chemical shifts29Sidimethylsulfoxide-d629.9
Spin-spin coupling constantsdimethylsulfoxide-d629.9
NMR13C-29Si.
Chemical shifts1H2529Si
Description (Mass Spectrometry)Comment (Mass Spectrometry)
gas chromatography mass spectrometry (GCMS), spectrum
GCMS (Gas chromatography mass spectrometry), Spectrummol peak
spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,3-Bis(trimethylsilyl)urea CAS 18297-63-7
Route of Synthesis (ROS) of 1,3-Bis(trimethylsilyl)urea CAS 18297-63-7
ConditionsYield
Stage #1: (R)-3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid; N,N’-bis(trimethylsilyl)urea In dichloromethane at 20℃; for 16h;
Stage #2: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 – 20℃; for 24h;

Safety and Hazards

Pictogram(s)flame
SignalWarning
GHS Hazard StatementsH228 (91.11%): Flammable solid [Danger Flammable solids]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP210, P240, P241, P280, and P370+P378
(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
Molecular Weight204.42
logP2.582
HBA3
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)41.13
Rotatable Bond (RotB)4
Matching Veber Rules2
Use Pattern
1,3-Bis(trimethylsilyl)urea CAS#: 18297-63-7 used as pharmaceutical intermediates.

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