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CAS No.: | 313545-41-4 |
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Name: | 2-Chloro-4-(trifluoromethyl)phenylboronic acid |
Molecular Structure: | |
Formula: | C7H5BClF3O2 |
Molecular Weight: | 224.375 |
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; |
Density: | 1.491 g/cm3 |
Melting Point: | 70-72 °C |
Boiling Point: | 287.556 °C at 760 mmHg |
Flash Point: | 127.709 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36-36/37/38 |
Safety: | 26-37 |
PSA: | 40.46000 |
LogP: | 1.03860 |
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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