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| CAS No.: | 102113-98-4 |
|---|---|
| Name: | Bis(4-biphenylyl)amine |
| Molecular Structure: | |
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| Formula: | C24H19N |
| Molecular Weight: | 321.422 |
| Synonyms: | Bis(4-biphenylyl)amine(6CI,7CI);N,N-Bis(4-phenylphenyl)amine; |
| EINECS: | 678-161-7 |
| Density: | 1.123 g/cm3 |
| Melting Point: | 209 °C |
| Boiling Point: | 507 °C at 760 mmHg |
| Flash Point: | 281.7 °C |
| PSA: | 12.03000 |
| LogP: | 6.83720 |
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Specification
The Bis(4-biphenylyl)amine, with the cas registry number 102113-98-4, has the IUPAC name of 4-phenyl-N-(4-phenylphenyl)aniline. And its systematic name is N-(biphenyl-4-yl)biphenyl-4-amine. This chemical is usually used in pharmaceutic intermediates.
The characteristics of this chemical are as follows: (1)ACD/LogP: 7.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.35; (4)ACD/LogD (pH 7.4): 7.35; (5)ACD/BCF (pH 5.5): 227023.09; (6)ACD/BCF (pH 7.4): 227026.58; (7)ACD/KOC (pH 5.5): 237382.23; (8)ACD/KOC (pH 7.4): 237385.89; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 3.24; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 104.81 cm3; (15)Molar Volume: 286 cm3; (16)Polarizability: 41.55 ×10-24 cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.123 g/cm3; (19)Flash Point: 281.7 °C; (20)Enthalpy of Vaporization: 77.7 kJ/mol; (21)Boiling Point: 507 °C at 760 mmHg; (22)Vapour Pressure: 2.11E-10 mmHg at 25°C; (23)Exact Mass: 321.15175; (24)MonoIsotopic Mass: 321.15175; (25)Topological Polar Surface Area: 12; (26)Heavy Atom Count: 25; (27)Formal Charge: 0; (28)Complexity: 328.
In addition, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)C4=CC=CC=C4
(2)InChI: InChI=1S/C24H19N/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18,25H
(3)InChIKey: JAUCIDPGGHZXRP-UHFFFAOYSA-N