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Boronic acid,B-[2,5-bis(trifluoromethyl)phenyl]- (196083-18-8)

Identification
Name:Boronic acid,B-[2,5-bis(trifluoromethyl)phenyl]-
Synonyms:Boronicacid, [2,5-bis(trifluoromethyl)phenyl]- (9CI);
CAS:196083-18-8
Molecular Formula: C8H5BF6O2
Molecular Weight: 257.93
InChI: InChI=1/C8H5BF6O2/c10-7(11,12)4-1-2-5(8(13,14)15)6(3-4)9(16)17/h1-3,16-17H
Molecular Structure: (C8H5BF6O2) Boronicacid, [2,5-bis(trifluoromethyl)phenyl]- (9CI);
Properties
Density:1.5g/cm3
Refractive index:1.419
Specification:

The 2,5-Bis(trifluoromethyl)benzeneboronic acid, with cas registry number 196083-18-8, has the systematic name of [2,5-bis(trifluoromethyl)phenyl]boronic acid. And it is also called boronic acid, B-[2,5-bis(trifluoromethyl)phenyl]-.

Physical properties about this chemical are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 155.83; (6)ACD/BCF (pH 7.4): 55.6; (7)ACD/KOC (pH 5.5): 1283.04; (8)ACD/KOC (pH 7.4): 457.82; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 43.26 cm3; (15)Molar Volume: 171.1 cm3; (16)Polarizability: 17.15×10-24cm3; (17)Surface Tension: 28.5 dyne/cm; (18)Enthalpy of Vaporization: 54.92 kJ/mol; (19)Vapour Pressure: 0.00172 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(cc1B(O)O)C(F)(F)F
(2)InChI: InChI=1/C8H5BF6O2/c10-7(11,12)4-1-2-5(8(13,14)15)6(3-4)9(16)17/h1-3,16-17H
(3)InChIKey: CVZMLRIREADJRS-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-2-5(8(13,14)15)6(3-4)9(16)17/h1-3,16-17H
(5)Std. InChIKey: CVZMLRIREADJRS-UHFFFAOYSA-N

Safety Data
Hazard Symbols Xi: Irritant
 

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