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Boronic acid,B-[1,1':3',1''-terphenyl]-5'-yl- (128388-54-5)

Identification
Name:Boronic acid,B-[1,1':3',1''-terphenyl]-5'-yl-
Synonyms:Boronicacid, [1,1':3',1''-terphenyl]-5'-yl- (9CI);1,1':3',1''-terphenyl-5'-ylboronic acid;
CAS:128388-54-5
Molecular Formula: C18H15BO2
Molecular Weight: 274.12
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
Molecular Structure: (C18H15BO2) Boronicacid, [1,1':3',1''-terphenyl]-5'-yl- (9CI);1,1':3',1''-terphenyl-5'-ylboronic acid;
Properties
Density:1.211 g/cm3
Refractive index:1.652
Appearance:off-white solid
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
 

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