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4-Trifluoromethoxyphenylboronic acid

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Name

4-Trifluoromethoxyphenylboronic acid

EINECS -0
CAS No. 139301-27-2 Density 1.41 g/cm3
PSA 49.69000 LogP 0.26500
Solubility N/A Melting Point 123-127 °C(lit.)
Formula C7H6BF3O3 Boiling Point 256.6 °C at 760 mmHg
Molecular Weight 205.929 Flash Point 109 °C
Transport Information N/A Appearance white to beige crystalline powder
Safety 37/39-26-36 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 139301-27-2 (4-Trifluoromethoxyphenylboronic acid) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

Boronicacid, [4-(trifluoromethoxy)phenyl]- (9CI);4-(Trifluoromethoxy)benzeneboronicacid;[4-[(Trifluoromethyl)oxy]phenyl]boronic acid;p-(Trifluoromethoxy)phenylboronicacid;4-(Trifluoromethoxy)phenylboronic acid;

Article Data 4

4-Trifluoromethoxyphenylboronic acid Specification

The CAS register number of 4-Trifluoromethoxyphenylboronic acid is 139301-27-2. It also can be called as Boronic acid, B-[4-(trifluoromethoxy)phenyl]- and the IUPAC name about this chemical is [4-(trifluoromethoxy)phenyl]boronic acid. The molecular formula about this chemical is C7H6BF3O3 and the molecular weight is 205.93. It belongs to the following product categories, such as Blocks; BoronicAcids; FluoroCompounds; Boronic Acid series; Substituted Boronic Acids; Boronic Acid; Aryl; Fluorinated; Organoborons; B (Classes of Boron Compounds); Boronic Acids; Building Blocks for Liquid Crystals; Chalcones, etc. (Building Blocks for Liquid Crystals); Functional Materials; Boronic Acids; Boronic Acids and Derivatives and so on. If you want to store this chemical, please keep it in a closed container and store it in a cool, dry place, the storage temperature need keep at 0-6 °C. When you are using it, please avoid contact with oxides.

Physical properties about 4-Trifluoromethoxyphenylboronic acid are: (1)ACD/LogP: 2.54; (2)ACD/LogD (pH 5.5): 2.54; (3)ACD/LogD (pH 7.4): 2.49; (4)ACD/BCF (pH 5.5): 50.09; (5)ACD/BCF (pH 7.4): 44.49; (6)ACD/KOC (pH 5.5): 572.89; (7)ACD/KOC (pH 7.4): 508.92; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 27.69Å2; (12)Index of Refraction: 1.461; (13)Molar Refractivity: 40.02 cm3; (14)Molar Volume: 145.6 cm3; (15)Polarizability: 15.86x10-24cm3; (16)Surface Tension: 34.9 dyne/cm; (17)Enthalpy of Vaporization: 52.2 kJ/mol; (18)Boiling Point: 256.6 °C at 760 mmHg; (19)Vapour Pressure: 0.00786 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-bromo-4-(trifluoromethoxy)benzene. This reaction will need reagent butyllithium, fluorodimethoxyborane diethyl ether, H2O and solvent diethyl ether, hexane, hexane, diethyl ether, hexane, diethyl ether. The reaction time is 45 min with reaction temperature of -75//-75 ℃. The reaction steps is 3. The yield is about 84%.

Uses of 4-Trifluoromethoxyphenylboronic acid: it can be used to produce 4'-trifluoromethoxy-biphenyl-4-ol at temperature of 110 ℃ This reaction is a kind of Suzuki-Miyaura cross-coupling. It will need reagent 1-butyl-3-methylimidazolium, tetrafluoroborate, Na2CO3, TFA, catalyst tetrakis(triphenylphosφne)palladium(0) and solvent dimethylformamide, H2O, CH2Cl2 with reaction time of 2 hour(s)//1 hour(s). The reaction step is 2. The yield is about 45%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccc(cc1)B(O)O
(2)InChI: InChI=1/C7H6BF3O3/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
(3)InChIKey: HUOFUOCSQCYFPW-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
(5)Std. InChIKey: HUOFUOCSQCYFPW-UHFFFAOYSA-N

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