1,3,5-Tris(4-bromophenyl)benzene CAS#: 7511-49-1; 凯望编码 (ChemWhat Code): 1411110

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

Identification

英文名1,3,5-Tris(4-bromophenyl)benzene
IUPAC Name1,3,5-tris(4-bromophenyl)benzene  
分子结构structure of 1,3,5-Tris(4-bromophenyl)benzene CAS 7511-49-1
CAS编号 7511-49-1
MDL NumberMFCD00362911
Beilstein Registry Number
别名1,3,5-Tris(4-bromophenyl)benzene
7511-49-1
4,4”-Dibromo-5′-(4-bromophenyl)-1,1′:3′,1”-terphenyl
MFCD00362911
1,3,5-Tris(4-bromophenyl)benzene, 97%
1,1′:3′,1”-Terphenyl, 4,4”-dibromo-5′-(4-bromophenyl)-
NSC30660
YSZC302
SCHEMBL920518
DTXSID80283253
1,3,5-tris(p-bromophenyl)benzene
BCP10907
ZINC1661223
BBL102452
NSC-30660
STL556254
Methanone, cyclobutyl-1-pyrrolidinyl-
AKOS004904482
CS-W004614
AS-19358
SY029543
FT-0704714
T2644
F18797
511T491
A847512
分子式C24H15Br3
分子量543.088
InChIInChI=1S/C24H15Br3/c25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18/h1-15H  
InChI KeyHJQRITCAXSBOPC-UHFFFAOYSA-N  
Canonical SMILESC1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br)Br  

Physical Data

AppearanceLight yellow crystal powder
Melting Point, °C Solvent (Melting Point)
265 – 266ethyl acetate
255 – 256ethanol
161 – 162hexane, ethyl acetate
260 – 262benzene, petroleum ether
Density, g·cm-3Measurement Temperature, °C
19.84
-158.16

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum13Cchloroform-d1100
Chemical shifts, Spectrum1Hchloroform-d1500
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Intensity of IR bands, Bandspotassium bromide
Bands, Spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrumethyl acetate263
Spectrumhexane206, 260

Route of Synthesis (ROS)

Route of Synthesis (ROS) of135-tris4-bromophenylbenzene-cas-7511-49-1-2
ConditionsYield
With tris(hydrogensulfato)boron In neat liquid at 100℃; for 5h; Green chemistry;93%
With Wells-Dawson heteropoly acid H6P2W18O62 immobilized on Nanoclinoptilolite In neat (no solvent) at 100℃; for 2.5h; Green chemistry;91%
With nano-silica sulfuric acid In neat (no solvent) at 90℃; for 0.416667h; Microwave irradiation;87%

Safety and Hazards

Pictogram(s)
SignalDanger
GHS Hazard StatementsH318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement CodesP264+P265, P273, P280, P305+P354+P338, P317, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationStore at room temperature, sealed and away from light.
HS CodeNo available data
StorageStore at room temperature, sealed and away from light.
Shelf Life2 years
Druglikeness
Lipinski rules component
分子量543.095
logP10.236
HBA0
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)0
Rotatable Bond (RotB)3
Matching Veber Rules2
Use Pattern
1,3,5-Tris(4-bromophenyl)benzene CAS#: 7511-49-1 used in the laboratory research and development process and in the chemical and pharmaceutical synthesis process.

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