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| CAS No.: | 654067-65-9 |
|---|---|
| Name: | [4-[bis(4-methylphenyl)amino]phenyl]Boronic acid |
| Article Data: | 4 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C20H20BNO2 |
| Molecular Weight: | 317.195 |
| Synonyms: | Boronic acid, [4-[bis(4-methylphenyl)amino]phenyl]-(9CI);[4-[Bis(4-methylphenyl)amino]phenyl] boronic acid; |
| Density: | 1.19 g/cm3 |
| Boiling Point: | 525.5 °C at 760 mmHg |
| Flash Point: | 271.6 °C |
| PSA: | 43.70000 |
| LogP: | 3.45300 |
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- Total:25 Page 1 of 1 1
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Specification
This chemical is called B-[4-[Bis(4-methylphenyl)amino]phenyl]boronic acid, and its systematic name is {4-[bis(4-methylphenyl)amino]phenyl}boronic acid. With the molecular formula of C20H20BNO2, its molecular weight is 317.19. The CAS registry number of this chemical is 654067-65-9.
Other characteristics of the B-[4-[Bis(4-methylphenyl)amino]phenyl]boronic acid can be summarised as followings: (1)ACD/LogP: 6.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.03; (4)ACD/LogD (pH 7.4): 6.01; (5)ACD/BCF (pH 5.5): 22560.1; (6)ACD/BCF (pH 7.4): 21309.69; (7)ACD/KOC (pH 5.5): 45458.46; (8)ACD/KOC (pH 7.4): 42938.88; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.7 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 95.83 cm3; (15)Molar Volume: 264.6 cm3; (16)Polarizability: 37.99×10-24cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 271.6 °C; (20)Enthalpy of Vaporization: 84.18 kJ/mol; (21)Boiling Point: 525.5 °C at 760 mmHg; (22)Vapour Pressure: 7.15E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OB(O)c1ccc(cc1)N(c2ccc(C)cc2)c3ccc(C)cc3
2.InChI: InChI=1/C20H20BNO2/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24/h3-14,23-24H,1-2H3
3.InChIKey: XDARIDUNZZQZBQ-UHFFFAOYAA
4.Std. InChI: InChI=1S/C20H20BNO2/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24/h3-14,23-24H,1-2H3
5.Std. InChIKey: XDARIDUNZZQZBQ-UHFFFAOYSA-N