IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name4-Bromo-N,N-dimethylanilineIUPAC Name4-bromo-N,N-dimethylanilineMolecular StructureCAS Registry Number 586-77-6EINECS Number209-582-2MDL NumberMFCD00000093Synonyms4-Bromo-N,N-dimethylaniline586-77-64-Dimethylaminobromobenzenep-Bromo-N,N-dimethylanilineN,N-Dimethyl-4-bromoanilineBenzenamine, 4-bromo-N,N-dimethyl-1-Bromo-4-(dimethylamino)benzenep-Dimethylaminobromobenzenep-(Dimethylamino)phenyl bromidep-Bromo(dimethylamino)benzenep-N,N-Dimethylaminobromobenzene4-(Dimethylamino)phenyl bromideAniline, p-bromo-N,N-dimethyl-ANILINE, 4-BROMO-N,N-DIMETHYL-NSC 8056EINECS 209-582-2N,NDimethylpbromoanilinepBromoN,NdimethylanilineN,NDimethyl4bromoanilinepDimethylaminobromobenzene4DimethylaminobromobenzeneAniline, pbromoN,NdimethylpBromo(dimethylamino)benzeneAniline, 4bromoN,NdimethylpN,NDimethylaminobromobenzene1Bromo4(dimethylamino)benzenep(Dimethylamino)phenyl bromide4(Dimethylamino)phenyl bromideBenzenamine, 4bromoN,NdimethylAniline, pbromoN,Ndimethyl (8CI)Aniline, p-bromo-N,N-dimethyl-(8CI)209-582-2inchi=1/c8h10brn/c1-10(2)8-5-3-7(9)4-6-8/h3-6h,1-2hN,N-Dimethyl-p-bromoanilineMFCD00000093(4-bromophenyl)dimethylamineK49ZS2E9KXNSC-80564-Bromo-N,N-dimethyl-benzenamine;N-(4-bromophenyl)-N,N-dimethylamine4-bromo-n,n-dimethyl aniline4-bromo-N,N-dimethyl-aniline(4-bromo-phenyl)-dimethyl-amineUNII-K49ZS2E9KX4-dimethylaminophenyl bromideSCHEMBL59844WLN: ER DN1&14-dimethylamino-1-bromobenzeneSCHEMBL86586044-Bromo-N,N-dimethylbenzenamineCHEMBL3098160DTXSID2060414NSC8056BCP306664-Bromo-N,N-dimethylaniline, 97%SBB058575AKOS005256709CS-W010495SB77477AC-22962DS-14421SY013736DB-053244A8294B0585NS00033993ST50405356EN300-19549D70593AC-509/25001966F9995-1667N,N-Dimethyl-p-bromoaniline pound>>4-Dimethylaminobromobenzene pound>>p-Bromo-N,N-dimethylanilineMolecular FormulaC8H10BrNMolecular Weight200.08InChIInChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3InChI KeyXYZWMVYYUIMRIZ-UHFFFAOYSA-NSMILESCN(C)C1=CC=C(C=C1)Br
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Physical Data
AppearanceWhite crystal
Melting Point, °C Solvent (Melting Point) 48 - 5052 - 5452 - 54ethanol54 - 6147 - 4853 - 55diethyl ether51 - 53
Boiling Point, °CPressure (Boiling Point), Torr140 - 14289 - 901.5850.5264247722
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C1.3218499.5
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))Stability constant of the complex with ...CCl4254-FluorophenolUV/VIS spectrum of the complexacetonitrilechloranilUV/VIS spectrum of the complexacetonitrileethenetetracarbonitrileNMR spectrum of the complexbenzene-d63,5-di-tert-butyl-o-benzoquinoneNMR spectrum of the complexbenzene-d63,5-di-tert-butyl-o-benzoquinone, 2-(N-p-bromophenyl-N-methyl)-aminomethoxy-4,6-di-tert-butylphenol, 3,5-Di-tert-butylcatecholFurther physical properties of the complexcyclohexane25anthraceneFurther physical properties of the complexcyclohexane251-chloroanthracene
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts1Hchloroform-d1300Chemical shifts, Spectrum13Cchloroform-d175Chemical shifts, Spectrum1Hchloroform-d1Chemical shifts, Spectrum13Cchloroform-d1Chemical shifts, Spectrum13Cchloroform-d1Chemical shifts, Spectrum1Hchloroform-d124.84Chemical shifts, Spectrum13Cchloroform-d124.84
Description (IR Spectroscopy)Solvent (IR Spectroscopy)ATR (attenuated total reflectance), BandsBandsBandspotassium bromideBandspotassium bromideBandsparaffinBandsKBrBandsnujol
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)SpectrumN,N-dimethyl-formamideSpectrumdimethyl sulfoxidein the presence of additive(s), Spectrumdimethyl sulfoxideSpectrumSpectrumdimethyl sulfoxideSpectrumethanol
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 4-Bromo-N,N-dimethylaniline CAS 586-77-6
ConditionsYieldWith phenylsilane; triphenylphosphine In tetrahydrofuran at 120℃; under 3750.38 Torr; for 24h; Autoclave; Green chemistry;99%With sodium tetrahydroborate In 1,4-dioxane at 100℃; under 7500.75 Torr; for 24h; Autoclave;93%With diphenylsilane; 1,3-dimesitylimidazol-2-ylidene In N,N-dimethyl-formamide at 50℃; under 760.051 Torr; chemoselective reaction;91%
Safety and Hazards
Pictogram(s)SignalWarningGHS Hazard StatementsH302 (98.4%): Harmful if swallowed H312 (96.9%): Harmful in contact with skin H315 (98.4%): Causes skin irritation H319 (98.4%): Causes serious eye irritation H332 (96.9%): Harmful if inhaled Precautionary Statement CodesP261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
TransportationStore at around 0 ℃HS CodeStorageStore at around 0 ℃Shelf LifeHalf a yearMarket Price
DruglikenessLipinski rules componentMolecular Weight200.078logP3.029HBA1HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)3.24Rotatable Bond (RotB)1Matching Veber Rules2
Use Pattern4-Bromo-N,N-dimethylaniline (CAS 586-77-6) is mainly used as an intermediate in the synthesis of pharmaceuticals, dyes, and organic electronic materials. https://www.chemwhat.com/4-bromo-nn-dimethylaniline-cas-586-77-6/
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