4-Bromotriphenylamine CAS NO.36809-26-4

1.Introduction of 36809-26-4

4-bromotriphenylamine has the CAS registry number of 36809-26-4. Its systematic name is 4-bromo-N,N-diphenylaniline. It’s a kind of white powder, insoluble in water while soluble in some organic solvents. This substance belongs to triphenylamine series and phenylamine series.

2.Properties of 36809-26-4

ACD/LogP: 6.486
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.49
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 5.5): 50030.90
ACD/BCF (pH 7.4): 50030.90
ACD/KOC (pH 5.5): 80407.55
ACD/KOC (pH 7.4): 80407.55
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
Polar Surface Area: 3.24 ²
Index of Refraction: 1.664
Molar Refractivity: 87.787 cm³
Molar Volume: 236.778 cm³
Polarizability: 34.801 10-24cm³
Surface Tension: 49.7070007324219 dyne/cm
Density: 1.369 g/cm³
Flash Point: 207.276 °C
Enthalpy of Vaporization: 67.277 kJ/mol
Boiling Point: 419.119 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C

3.Structure Descriptors of 36809-26-4

(1)InChI: InChI=1S/C18H14BrN/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H
(2)InChIKey: SQTLUXJWUCHKMT-UHFFFAOYSA-N
(3)Canonical SMILES : C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)Br

4.Safety Information of 36809-26-4

Hazard Codes: Xn
Risk Statements: 22-36/37/38-43
Safety Statements: 26-36/37
WGK Germany: 3