4-Bromo-N,N-dimethylaniline CAS#: 586-77-6; ChemWhat Code: 23400

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

Identification

Product Name4-Bromo-N,N-dimethylaniline
IUPAC Name4-bromo-N,N-dimethylaniline
Molecular Structure4-Bromo-NN-dimethylaniline-CAS-586-77-6
CAS Registry Number 586-77-6
EINECS Number209-582-2
MDL NumberMFCD00000093
Synonyms4-Bromo-N,N-dimethylaniline
586-77-6
4-Dimethylaminobromobenzene
p-Bromo-N,N-dimethylaniline
N,N-Dimethyl-4-bromoaniline
Benzenamine, 4-bromo-N,N-dimethyl-
1-Bromo-4-(dimethylamino)benzene
p-Dimethylaminobromobenzene
p-(Dimethylamino)phenyl bromide
p-Bromo(dimethylamino)benzene
p-N,N-Dimethylaminobromobenzene
4-(Dimethylamino)phenyl bromide
Aniline, p-bromo-N,N-dimethyl-
ANILINE, 4-BROMO-N,N-DIMETHYL-
NSC 8056
EINECS 209-582-2
N,NDimethylpbromoaniline
pBromoN,Ndimethylaniline
N,NDimethyl4bromoaniline
pDimethylaminobromobenzene
4Dimethylaminobromobenzene
Aniline, pbromoN,Ndimethyl
pBromo(dimethylamino)benzene
Aniline, 4bromoN,Ndimethyl
pN,NDimethylaminobromobenzene
1Bromo4(dimethylamino)benzene
p(Dimethylamino)phenyl bromide
4(Dimethylamino)phenyl bromide
Benzenamine, 4bromoN,Ndimethyl
Aniline, pbromoN,Ndimethyl (8CI)
Aniline, p-bromo-N,N-dimethyl-(8CI)
209-582-2
inchi=1/c8h10brn/c1-10(2)8-5-3-7(9)4-6-8/h3-6h,1-2h
N,N-Dimethyl-p-bromoaniline
MFCD00000093
(4-bromophenyl)dimethylamine
K49ZS2E9KX
NSC-8056
4-Bromo-N,N-dimethyl-benzenamine;
N-(4-bromophenyl)-N,N-dimethylamine
4-bromo-n,n-dimethyl aniline
4-bromo-N,N-dimethyl-aniline
(4-bromo-phenyl)-dimethyl-amine
UNII-K49ZS2E9KX
4-dimethylaminophenyl bromide
SCHEMBL59844
WLN: ER DN1&1
4-dimethylamino-1-bromobenzene
SCHEMBL8658604
4-Bromo-N,N-dimethylbenzenamine
CHEMBL3098160
DTXSID2060414
NSC8056
BCP30666
4-Bromo-N,N-dimethylaniline, 97%
SBB058575
AKOS005256709
CS-W010495
SB77477
AC-22962
DS-14421
SY013736
DB-053244
A8294
B0585
NS00033993
ST50405356
EN300-19549
D70593
AC-509/25001966
F9995-1667
N,N-Dimethyl-p-bromoaniline pound>>4-Dimethylaminobromobenzene pound>>p-Bromo-N,N-dimethylaniline
Molecular FormulaC8H10BrN
Molecular Weight200.08
InChIInChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
InChI KeyXYZWMVYYUIMRIZ-UHFFFAOYSA-N
SMILESCN(C)C1=CC=C(C=C1)Br
Patent Information
Patent IDTitlePublication Date
CN117551052Oxadiazole derivative with antitumor activity and preparation method thereof2024
CN118125962Method for preparing 2-aminomethylindoline-3-carboxylic acid from carbon dioxide2024
CN117534632Dibenzophenophenylene selenazine compound as well as preparation method and application thereof2024
CN118834121Method for preparing diaryl compound through cross coupling of diazonium salt and aryl bromide under nickel catalysis2024
CN119191946Electrophilic cross-coupling method of aryl perfluorobutyl sulfonate and aryl bromide2024
CN116730807Direct cross-coupling method of aryl phosphate and aryl bromide2023
CN116730807Direct cross-coupling method of aryl phosphate and aryl bromide2023

Physical Data

AppearanceWhite crystal
Melting Point, °C Solvent (Melting Point)
48 – 50
52 – 54
52 – 54ethanol
54 – 61
47 – 48
53 – 55diethyl ether
51 – 53
Boiling Point, °CPressure (Boiling Point), Torr
140 – 142
89 – 901.5
850.5
264
247722
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.3218499.5
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Stability constant of the complex with …CCl4254-Fluorophenol
UV/VIS spectrum of the complexacetonitrilechloranil
UV/VIS spectrum of the complexacetonitrileethenetetracarbonitrile
NMR spectrum of the complexbenzene-d63,5-di-tert-butyl-o-benzoquinone
NMR 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-butylcatechol
Further physical properties of the complexcyclohexane25anthracene
Further physical properties of the complexcyclohexane251-chloroanthracene

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1300
Chemical shifts, Spectrum13Cchloroform-d175
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum13Cchloroform-d1
Chemical shifts, Spectrum13Cchloroform-d1
Chemical shifts, Spectrum
1H		chloroform-d124.84
Chemical shifts, Spectrum13Cchloroform-d124.84
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
ATR (attenuated total reflectance), Bands
Bands
Bandspotassium bromide
Bandspotassium bromide
Bandsparaffin
BandsKBr
Bandsnujol
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)
SpectrumN,N-dimethyl-formamide
Spectrumdimethyl sulfoxide
in the presence of additive(s), Spectrumdimethyl sulfoxide
Spectrum
Spectrumdimethyl sulfoxide
Spectrumethanol

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4-Bromo-N,N-dimethylaniline CAS 586-77-6
Route of Synthesis (ROS) of 4-Bromo-N,N-dimethylaniline CAS 586-77-6
ConditionsYield
With 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)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (98.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (96.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (98.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (98.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (96.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
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 Code
StorageStore at around 0 ℃
Shelf LifeHalf a year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight200.078
logP3.029
HBA1
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)3.24
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
4-Bromo-N,N-dimethylaniline (CAS 586-77-6) is mainly used as an intermediate in the synthesis of pharmaceuticals, dyes, and organic electronic materials.

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