4-Bromo-N,N-dimethylaniline CAS#: 586-77-6; ChemWhat Code: 23400
Identification
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Physical Data
Appearance | White crystal |
Melting Point, °C | Solvent (Melting Point) |
48 – 50 | |
52 – 54 | |
52 – 54 | ethanol |
54 – 61 | |
47 – 48 | |
53 – 55 | diethyl ether |
51 – 53 |
Boiling Point, °C | Pressure (Boiling Point), Torr |
140 – 142 | |
89 – 90 | 1.5 |
85 | 0.5 |
264 | |
247 | 722 |
Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
1.3218 | 4 | 99.5 |
Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
Stability constant of the complex with … | CCl4 | 25 | 4-Fluorophenol |
UV/VIS spectrum of the complex | acetonitrile | chloranil | |
UV/VIS spectrum of the complex | acetonitrile | ethenetetracarbonitrile | |
NMR spectrum of the complex | benzene-d6 | 3,5-di-tert-butyl-o-benzoquinone | |
NMR spectrum of the complex | benzene-d6 | 3,5-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 complex | cyclohexane | 25 | anthracene |
Further physical properties of the complex | cyclohexane | 25 | 1-chloroanthracene |
Spectra
Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
Chemical shifts | 1H | chloroform-d1 | 300 | |
Chemical shifts, Spectrum | 13C | chloroform-d1 | 75 | |
Chemical shifts, Spectrum | 1H | chloroform-d1 | ||
Chemical shifts, Spectrum | 13C | chloroform-d1 | ||
Chemical shifts, Spectrum | 13C | chloroform-d1 | ||
Chemical shifts, Spectrum | 1H | chloroform-d1 | 24.84 | |
Chemical shifts, Spectrum | 13C | chloroform-d1 | 24.84 |
Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
ATR (attenuated total reflectance), Bands | |
Bands | |
Bands | potassium bromide |
Bands | potassium bromide |
Bands | paraffin |
Bands | KBr |
Bands | nujol |
Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
Spectrum | N,N-dimethyl-formamide |
Spectrum | dimethyl sulfoxide |
in the presence of additive(s), Spectrum | dimethyl sulfoxide |
Spectrum | |
Spectrum | dimethyl sulfoxide |
Spectrum | ethanol |
Route of Synthesis (ROS)
Conditions | Yield |
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) | |
Signal | Warning |
GHS Hazard Statements | H302 (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 Codes | P261, 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
Transportation | Store at around 0 ℃ |
HS Code | |
Storage | Store at around 0 ℃ |
Shelf Life | Half a year |
Market Price |
Druglikeness | |
Lipinski rules component | |
Molecular Weight | 200.078 |
logP | 3.029 |
HBA | 1 |
HBD | 0 |
Matching Lipinski Rules | 4 |
Veber rules component | |
Polar Surface Area (PSA) | 3.24 |
Rotatable Bond (RotB) | 1 |
Matching Veber Rules | 2 |
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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Caming Pharmaceutical Limited | http://www.caming.com/ |
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