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| CAS No.: | 89972-76-9 |
|---|---|
| Name: | 4'-(4-BROMOPHENYL)-2,2':6',2''-TERPYRIDINE |
| Molecular Structure: | |
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| Formula: | C21H14BrN3 |
| Molecular Weight: | 388.266 |
| Synonyms: | 4'-p-Bromophenyl-2,2':6',2''-terpyridine;4'-(4-Bromophenyl)-2,2':6',2''-terpyridine; |
| Density: | 1.381 g/cm3 |
| Melting Point: | 162 °C |
| Boiling Point: | 512.671 °C at 760 mmHg |
| Flash Point: | 263.854 °C |
| PSA: | 38.67000 |
| LogP: | 5.63510 |
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Specification
The 2,2':6',2''-Terpyridine,4'-(4-bromophenyl)-, with CAS registry number 89972-76-9, has the systematic name of 4'-(4-bromophenyl)-2,2':6',2''-terpyridine. Besides this, it is also called 4'-(4-Bromophenyl)-alpha,alpha',alpha''-tripyridyl. And the chemical formula of this chemical is C21H14BrN3.
Physical properties of 2,2':6',2''-Terpyridine,4'-(4-bromophenyl)-: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 7757; (6)ACD/BCF (pH 7.4): 8431; (7)ACD/KOC (pH 5.5): 20674; (8)ACD/KOC (pH 7.4): 22471; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.67 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 101.993 cm3; (15)Molar Volume: 281.143 cm3; (16)Polarizability: 40.433×10-24cm3; (17)Surface Tension: 53.48 dyne/cm; (18)Density: 1.381 g/cm3; (19)Flash Point: 263.854 °C; (20)Enthalpy of Vaporization: 75.431 kJ/mol; (21)Boiling Point: 512.671 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccnc(c1)c2cc(cc(n2)c3ccccn3)c4ccc(cc4)Br
(2)InChI: InChI=1/C21H14BrN3/c22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h1-14H
(3)InChIKey: BOPPHKMZOYPASP-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C21H14BrN3/c22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h1-14H
(5)Std. InChIKey: BOPPHKMZOYPASP-UHFFFAOYSA-N