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2,4-Bis(trifluoromethyl)phenylboronic acid

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Name

2,4-Bis(trifluoromethyl)phenylboronic acid

EINECS -0
CAS No. 153254-09-2 Density 1.5 g/cm3
PSA 40.46000 LogP 1.40400
Solubility N/A Melting Point 148-150 °C
Formula C8H5BF6O2 Boiling Point 245.4 °C at 760 mmHg
Molecular Weight 257.928 Flash Point 102.2 °C
Transport Information N/A Appearance white solid
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 153254-09-2 (2,4-Bis(trifluoromethyl)phenylboronic acid) Hazard Symbols IrritantXi,CorrosiveC
Synonyms

Boronicacid, [2,4-bis(trifluoromethyl)phenyl]- (9CI);(2,4-Ditrifluoromethylphenyl)boronic acid;2,4-Bis(trifluoromethyl)benzeneboronicacid;

Article Data 2

2,4-Bis(trifluoromethyl)phenylboronic acid Specification

The IUPAC name of 2,4-Bis(trifluoromethyl)phenylboronic acid is [2,4-bis(trifluoromethyl)phenyl]boronic acid. With the CAS registry number 153254-09-2, it is also named as 2,4-Bis(trifluoromethyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids; Substituted Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Aryl; Halogenated; Organoborons; B (Classes of Boron Compounds); Boronic Acids; Boronic acid; Boronic Acids & Esters; Phenyls & Phenyl-Het; Boronic Acids; Boronic Acids and Derivatives. Besides, it is white solid, which should be stored in closed, cool, ventilated and dry place. In addition, its molecular formula is C8H5BF6O2 and molecular weight is 257.93.

The other characteristics of 2,4-Bis(trifluoromethyl)phenylboronic acid can be summarized as: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 113.29; (6)ACD/BCF (pH 7.4): 57.23; (7)ACD/KOC (pH 5.5): 1024.37; (8)ACD/KOC (pH 7.4): 517.47; (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)Density: 1.5 g/cm3; (19)Flash Point: 102.2 °C; (20)Enthalpy of Vaporization: 50.98 kJ/mol; (21)Boiling Point: 245.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0154 mmHg at 25 °C; (23)Melting point: 110-117 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cc(ccc1B(O)O)C(F)(F)F
(2)InChI: InChI=1/C8H5BF6O2/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15/h1-3,16-17H
(3)InChIKey: WLYPBMBWKYALCG-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15/h1-3,16-17H
(5)Std. InChIKey: WLYPBMBWKYALCG-UHFFFAOYSA-N

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