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CAS No.: | 144025-03-6 |
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Name: | 2,4-Difluorophenylboronic acid |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C6H5BF2O2 |
Molecular Weight: | 157.912 |
Synonyms: | 2,4-Difluorobenzeneboronic acid;2,4-Difluorobenzene boronic acid; |
EINECS: | -0 |
Density: | 1.35 g/cm3 |
Melting Point: | 247-250 ºC |
Boiling Point: | 251 ºC at 760 mmHg |
Flash Point: | 105.6 ºC |
Appearance: | off-white to light beige or yellow powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 36/37/38-22 |
Safety: | 37/39-26-36 |
PSA: | 40.46000 |
LogP: | -0.35540 |
Trimethyl borate
(2,4-difluorophenyl)magnesium bromide
2,4-difluorophenylboronic acid
Conditions | Yield |
---|---|
With sulfuric acid In tetrahydrofuran; water | 84.3% |
With sulfuric acid In tetrahydrofuran; water | 84.3% |
In tetrahydrofuran | 74.8% |
In tetrahydrofuran | 74.8% |
Stage #1: Trimethyl borate; (2,4-difluorophenyl)magnesium bromide In tetrahydrofuran at -60℃; for 5h; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 0℃; pH=1; Inert atmosphere; | 40% |
Conditions | Yield |
---|---|
With n-butyllithium In diethyl ether; hexane n-BuLi (2.5 M, hexane) was added to C6F2BrH3 in Et2O at -70 °C, 1.5 equiv. of cold soln. of B(OMe)3 was added in Et2O, stirring at -60 °C for 1 h, mixt. was allowed to warm to 15 °C within 1 h; poured into 5 % HCl, org. layer was sepd., aq. layer was twice extd. with ether, extracts were combined, dried with MgSO4, evapn., solid was stored over water at 15 °C for 1 month; | 77% |
C6H3BF5(1-)
2,4-difluorophenylboronic acid
Conditions | Yield |
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In phosphate buffer pH=6.9 - 7.0; Kinetics; |
Conditions | Yield |
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In acetonitrile | |
In diethyl ether |
2-methoxy-ethanol
2,4-difluorophenylboronic acid
Conditions | Yield |
---|---|
With sodium carbonate In water; acetylacetone |
2,4-difluorophenylboronic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water | 1.15 g |
2,4-difluorobromobenzene
tri-n-propyl borate
water
2,4-difluorophenylboronic acid
Conditions | Yield |
---|---|
Stage #1: 2,4-difluorobromobenzene With magnesium Stage #2: tri-n-propyl borate Stage #3: water Acidic conditions; |
2,4-difluorophenylboronic acid
3-Iodobenzoic acid
Conditions | Yield |
---|---|
Stage #1: 3-Iodobenzoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; Wang resin In dichloromethane at 20℃; for 22h; Stage #2: 2,4-difluorophenylboronic acid With tris(dibenzylideneacetone)dipalladium (0); potassium carbonate In N,N-dimethyl-formamide at 20℃; Stage #3: With trifluoroacetic acid In dichloromethane at 20℃; for 13h; | 100% |
2-bromo-pyridine
2,4-difluorophenylboronic acid
2-(2,4-difluorophenyl)pyridine
Conditions | Yield |
---|---|
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In tetrahydrofuran at 70℃; for 24h; Suzuki coupling; | 100% |
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In tetrahydrofuran; water at 70℃; Inert atmosphere; | 98% |
With sodium carbonate; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran; water at 70℃; for 24h; | 97% |
trifluoromethanesulfonic acid 6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl ester
2,4-difluorophenylboronic acid
Conditions | Yield |
---|---|
Stage #1: trifluoromethanesulfonic acid 6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl ester; 2,4-difluorophenylboronic acid With cesium fluoride; tricyclohexylphosphine; palladium diacetate In acetonitrile at 90℃; for 0.166667h; Suzuki Coupling; Stage #2: With hydrogenchloride In diethyl ether | 100% |
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The 2,4-Difluorophenylboronic acid, with the CAS registry number 144025-03-6, is also known as Boronic acid, B-(2,4-difluorophenyl)-. It belongs to the product categories of Blocks; BoronicAcids; Fluoro Compounds; Boric Acid; Substituted Boronic Acids; Fluorobenzene; Boronic Acid; Aryl; Halogenated; Organoborons; B (Classes of Boron Compounds); Boronic Acids; Boronic Acids; Boronic Acids and Derivatives. This chemical's molecular formula is C6H5BF2O2 and molecular weight is 157.91. What's more, both its IUPAC name and systematic name are the same which is called (2,4-Difluorophenyl)boronic acid.
Physical properties about 2,4-Difluorophenylboronic acid are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 12.15; (6)ACD/BCF (pH 7.4): 11.2; (7)ACD/KOC (pH 5.5): 207.87; (8)ACD/KOC (pH 7.4): 191.61; (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: 1.485; (14)Molar Refractivity: 33.51 cm3; (15)Molar Volume: 116.7 cm3; (16)Surface Tension: 36.1 dyne/cm; (17)Density: 1.35 g/cm3; (18)Flash Point: 105.6 °C; (19)Enthalpy of Vaporization: 51.6 kJ/mol; (20)Boiling Point: 251 °C at 760 mmHg; (21) Vapour Pressure: 0.011 mmHg at 25 °C.
Uses of 2,4-Difluorophenylboronic acid: it is used to produce other chemicals. For example, it can react with 2-Bromo-1,3-dimethyl-benzene to get 2,4-Difluoro-2',6'-dimethyl-biphenyl. The reaction occurs with reagents K2CO3, cis,cis,cis-1,2,3,4-Tetrakis(diphenylphosphinomethyl)cyclopentane and solvent xylene at temperature of 130 °C. The reaction time is 20 hours. The yield is 60 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. If swallowed, it's harmful to health. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(F)ccc1B(O)O
(2) InChI: InChI=1S/C6H5BF2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
(3) InChIKey: QQLRSCZSKQTFGY-UHFFFAOYSA-N