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2-Chloro-4-(trifluoromethyl)phenylboronic acid

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Name

2-Chloro-4-(trifluoromethyl)phenylboronic acid

EINECS N/A
CAS No. 313545-41-4 Density 1.491 g/cm3
PSA 40.46000 LogP 1.03860
Solubility N/A Melting Point 70-72 °C
Formula C7H5BClF3O2 Boiling Point 287.556 °C at 760 mmHg
Molecular Weight 224.375 Flash Point 127.709 °C
Transport Information N/A Appearance N/A
Safety 26-37 Risk Codes 36-36/37/38
Molecular Structure Molecular Structure of 313545-41-4 (2-Chloro-4-(trifluoromethyl)phenylboronic acid) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [4-chloro-2-(trifluoromethyl)phenyl]- (9CI);(4-Chloro-2-trifluoromethylphenyl)boronic acid;4-Chloro-2-trifluoromethylbenzeneboronic acid;4-Chloro-2-(trifluoromethyl)phenylboronic acid;

 

2-Chloro-4-(trifluoromethyl)phenylboronic acid Specification

The IUPAC name of Boronic acid,B-[4-chloro-2-(trifluoromethyl)phenyl]- is [4-chloro-2-(trifluoromethyl)phenyl]boronic acid. With the CAS registry number 313545-41-4, it is also named as 2-Chloro-4-(trifluoromethyl)phenylboronic acid. The product's categories are Blocks; Boronic Acids; Fluoro Compounds; Boronic Acids & Esters; Phenyls & Phenyl-Het; Boronic Acid; Boronic Acids & Esters; Phenyls & Phenyl-Het. In addition, its molecular formula is C7H5BClF3O2 and molecular weight is 224.37.

The other characteristics of Boronic acid,B-[4-chloro-2-(trifluoromethyl)phenyl]- can be summarized as: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.466; (4)ACD/LogD (pH 7.4): 2.365; (5)ACD/BCF (pH 5.5): 44.054; (6)ACD/BCF (pH 7.4): 34.88; (7)ACD/KOC (pH 5.5): 522.354; (8)ACD/KOC (pH 7.4): 413.581; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 43.106 cm3; (15)Molar Volume: 150.438 cm3; (16)Polarizability: 17.089×10-24cm3; (17)Surface Tension: 36.922 dyne/cm; (18)Density: 1.491 g/cm3; (19)Flash Point: 127.709 °C; (20)Melting Point: 70-72 °C; (21)Enthalpy of Vaporization: 55.631 kJ/mol; (22)Boiling Point: 287.556 °C at 760 mmHg; (23)Vapour Pressure: 0.001 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(cc1C(F)(F)F)Cl)(O)O
(2)InChI: InChI=1/C7H5BClF3O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H
(3)InChIKey: YAPBOBGBYQQYHX-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C7H5BClF3O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H
(5)Std. InChIKey: YAPBOBGBYQQYHX-UHFFFAOYSA-N

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