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| CAS No.: | 128388-54-5 |
|---|---|
| Name: | (3,5-Diphenylphenyl)boronic acid |
| Molecular Structure: | |
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| Formula: | C18H15BO2 |
| Molecular Weight: | 274.127 |
| Synonyms: | Boronicacid, [1,1':3',1''-terphenyl]-5'-yl- (9CI);1,1':3',1''-terphenyl-5'-ylboronic acid; |
| EINECS: | 681-185-0 |
| Density: | 1.211 g/cm3 |
| Melting Point: | 292-296 °C |
| Boiling Point: | 513.022 °C at 760 mmHg |
| Flash Point: | 264.066 °C |
| Solubility: | Insoluble in water. |
| Appearance: | off-white solid |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 40.46000 |
| LogP: | 2.70040 |
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Specification
The (3,5-Diphenylphenyl)boronic acid, with the CAS registry number 128388-54-5, has the systematic name of 1,1':3',1''-terphenyl-5'-ylboronic acid. And the molecular formula of the chemical is C18H15BO2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 4.69; (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): 7334; (6)ACD/BCF (pH 7.4): 6067; (7)ACD/KOC (pH 5.5): 20328; (8)ACD/KOC (pH 7.4): 16815; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 82.701 cm3; (15)Molar Volume: 226.322 cm3; (16)Polarizability: 32.785×10-24cm3; (17)Surface Tension: 54.815 dyne/cm; (18)Density: 1.211 g/cm3; (19)Flash Point: 264.066 °C; (20)Enthalpy of Vaporization: 82.582 kJ/mol; (21)Boiling Point: 513.022 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OB(O)c1cc(cc(c1)c2ccccc2)c3ccccc3
(2)InChI: InChI=1/C18H15BO2/c20-19(21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13,20-21H
(3)InChIKey: MRBZYVMZUBUDAX-UHFFFAOYAB