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CAS No.: | 862248-93-9 |
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Name: | (3,4,5-Trichlorophenyl)boronic acid |
Molecular Structure: | |
Formula: | C6H4BCl3O2 |
Molecular Weight: | 225.267 |
Synonyms: | Boronicacid, (3,4,5-trichlorophenyl)- (9CI);(3,4,5-Trichlorophenyl)boronic acid;boronic acid, B-(3,4,5-trichlorophenyl)-; |
Density: | 1.6 g/cm3 |
Boiling Point: | 379.1 °C at 760 mmHg |
Flash Point: | 183.1 °C |
Appearance: | white powder |
PSA: | 40.46000 |
LogP: | 1.32660 |
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The Boronic acid,B-(3,4,5-trichlorophenyl)-, with the CAS registry number 862248-93-9, is also called (3,4,5-Trichlorophenyl)boronic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H4BCl3O2.
The characteristics of Boronic acid,B-(3,4,5-trichlorophenyl)- are as followings: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 2.07 ; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 40.46 Å2; (9)Index of Refraction: 1.594; (10)Molar Refractivity: 47.77 cm3; (11)Molar Volume: 140.6 cm3; (12)Polarizability: 18.93×10-24cm3; (13)Surface Tension: 55 dyne/cm; (14)Density: 1.6 g/cm3; (15)Flash Point: 183.1 °C; (16)Enthalpy of Vaporization: 66.15 kJ/mol; (17)Boiling Point: 379.1 °C at 760 mmHg; (18)Vapour Pressure: 2.01E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(cc(Cl)c1Cl)B(O)O
(2)InChI: InChI=1/C6H4BCl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
(3)InChIKey: KTEXVCMJBYWOSG-UHFFFAOYAM