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Cas Database |
| Name |
3,4,5-Trifluorophenylboronic acid |
EINECS | -0 |
| CAS No. | 143418-49-9 | Density | 1.44 g/cm3 |
| PSA | 40.46000 | LogP | -0.21630 |
| Solubility | N/A | Melting Point |
290-295 °C(lit.) |
| Formula | C6H4BF3O2 | Boiling Point | 263.6 °C at 760 mmHg |
| Molecular Weight | 175.903 | Flash Point | 113.2 °C |
| Transport Information | N/A | Appearance | tan powder |
| Safety | 61-26-37/39-36 | Risk Codes | 51/53-36-22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 N, Xn, Xi
|
| Synonyms |
3,4,5-Trifluorophenyl Boronic Acid;Boronic acid, B-(3,4,5-trifluorophenyl)-; |
Article Data | 11 |
3,4,5-Trifluorophenylboronic acid Synthetic route
- 121-43-7
Trimethyl borate
- 138526-69-9
3,4,5-trifluoro-1-bromobenzene
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3,4,5-trifluoro-1-bromobenzene With magnesium; ethylene dibromide In tetrahydrofuran at 5 - 20℃; for 2h; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran at -30 - -27℃; Stage #3: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 4h; Temperature; | 82% |
| Stage #1: 3,4,5-trifluoro-1-bromobenzene With magnesium In tetrahydrofuran; ethylene dibromide at 5 - 25℃; for 2h; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran; ethylene dibromide at -30 - -27℃; for 2h; Inert atmosphere; Stage #3: With hydrogenchloride In tetrahydrofuran; water; ethylene dibromide at 20℃; for 4h; Temperature; Inert atmosphere; | 81% |
| With magnesium In diethyl ether Grignard-comp. prepd. from Br-compd. and Mg in ether at 0 °C was added dropwise to 1.5 equiv. of pre-cooled (0 °C) soln. of B(OMe)3 in ether, mixt. was maintained at 0-10 °C for 1 h and allowed to warm up to 20 °C; pouring into 10 % HCl, org. layer was sepd., aq. layer was twice extd. with ether, extracts were combined, dried with MgSO4, evapd. under vac., end-product was contaminated with dehydration product; | |
| Stage #1: 3,4,5-trifluoro-1-bromobenzene With magnesium In tetrahydrofuran at 25 - 35℃; for 7h; Grignard Reaction; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran at -5 - 25℃; for 4.5h; Stage #3: With hydrogenchloride In tetrahydrofuran; water at 25 - 50℃; for 1h; | |
| Stage #1: 3,4,5-trifluoro-1-bromobenzene With magnesium In 2-methyltetrahydrofuran at 20 - 80℃; for 4h; Inert atmosphere; Stage #2: Trimethyl borate In 2-methyltetrahydrofuran at -5 - 20℃; for 2.5h; Stage #3: With hydrogenchloride In 2-methyltetrahydrofuran; water at 20 - 50℃; for 1h; |
- 121-43-7
Trimethyl borate
- 156006-28-9
3,4,5-trifluorophenylmagnesium bromide
- 138526-69-9
3,4,5-trifluoro-1-bromobenzene
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3,4,5-trifluorophenylmagnesium bromide; 3,4,5-trifluoro-1-bromobenzene With magnesium In tetrahydrofuran at 5 - 15℃; for 3h; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran at -20℃; for 3h; Inert atmosphere; Stage #3: With hydrogenchloride In tetrahydrofuran at -20 - 25℃; for 15h; Temperature; Inert atmosphere; | 82% |
- 121-43-7
Trimethyl borate
- 7732-18-5
water
- 138526-69-9
3,4,5-trifluoro-1-bromobenzene
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3,4,5-trifluoro-1-bromobenzene With iodine; magnesium In 2-methyltetrahydrofuran at 40 - 50℃; Stage #2: Trimethyl borate In 2-methyltetrahydrofuran at 10 - 20℃; for 8h; Stage #3: water With hydrogenchloride In 2-methyltetrahydrofuran Temperature; | 78% |
- 5419-55-6
Triisopropyl borate
- 138526-69-9
3,4,5-trifluoro-1-bromobenzene
A
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3,4,5-trifluoro-1-bromobenzene With magnesium In diethyl ether Grignard reaction; Stage #2: Triisopropyl borate In diethyl ether at -30 - 10℃; for 0.5h; boronation; Stage #3: With hydrogenchloride In diethyl ether at 20℃; for 1h; Hydrolysis; Title compound not separated from byproducts; |
- 138526-69-9
3,4,5-trifluoro-1-bromobenzene
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3,4,5-trifluoro-1-bromobenzene With magnesium Stage #2: With Trimethyl borate Stage #3: With hydrogenchloride In water |
- 223440-94-6
tris(3,4,5-trifluorophenyl)boroxine
- 7732-18-5
water
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| In acetonitrile | |
| In diethyl ether |
- 121-43-7
Trimethyl borate
- 156006-28-9
3,4,5-trifluorophenylmagnesium bromide
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0 - 20℃; for 1h; Inert atmosphere; |
A
- 223440-94-6
tris(3,4,5-trifluorophenyl)boroxine
B
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| at 20℃; for 144h; |
A
- 223440-94-6
tris(3,4,5-trifluorophenyl)boroxine
B
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| at 20℃; for 144h; |
- 143418-49-9
3,4,5-trifluorophenylboronic acid
| Conditions | Yield |
|---|---|
| With potassium phosphate; tris-(o-tolyl)phosphine; palladium diacetate In N,N-dimethyl-formamide Suzuki-Miyaura coupling; Heating; | 100% |
| With tripotassium phosphate "n" hydrate; palladium diacetate; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide Suzuki-Miyaura coupling; Reflux; Inert atmosphere; | 100% |
| With tripotassium phosphate "n" hydrate; palladium diacetate; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide Suzuki-Miyaura Coupling; Reflux; Inert atmosphere; | 100% |
3,4,5-Trifluorophenylboronic acid Chemical Properties
The molecular structure of 3,4,5-Trifluorophenylboronic acid (CAS NO.143418-49-9):
IUPAC Name: (3,4,5-Trifluorophenyl)boronic acid
Molecular Weight: 175.90097 g/mol
Molecular Formula: C6H4BF3O2
Density: 1.44 g/cm3
Melting Point: 290-295 °C(lit.)
Boiling Point: 263.6 °C at 760 mmHg
Flash Point: 113.2 °C
Index of Refraction: 1.465
Molar Refractivity: 33.62 cm3
Molar Volume: 121.5 cm3
Surface Tension: 34 dyne/cm
Enthalpy of Vaporization: 52.97 kJ/mol
Vapour Pressure: 0.00513 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Exact Mass: 176.025644
MonoIsotopic Mass: 176.025644
Topological Polar Surface Area: 40.5
Heavy Atom Count: 12
Canonical SMILES: B(C1=CC(=C(C(=C1)F)F)F)(O)O
InChI: InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
InChIKey: UHDDEIOYXFXNNJ-UHFFFAOYSA-N
Product Categories: Fluorin-contained phenyl boronic acid series; blocks; BoronicAcids; Boronic Acid series; Fluoro-Aromatics; Substituted Boronic Acids; Boronic Acid; Aryl; Fluorinated; Organoborons; Boronic Acids; Boronic Acids and Derivatives; Boronic Acids
3,4,5-Trifluorophenylboronic acid Uses
3,4,5-Trifluorophenylboronic acid (CAS NO.143418-49-9) is used as intermediates of liquid crystals.
3,4,5-Trifluorophenylboronic acid Safety Profile
Hazard Codes: 
N, 
Xn, 
Xi
Risk Statements: 51/53-36-22-36/37/38
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R36:Irritating to eyes.
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 61-26-37/39-36
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
S36:Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Irritant
HazardClass: IRRITANT
3,4,5-Trifluorophenylboronic acid Specification
3,4,5-Trifluorophenylboronic acid (CAS NO.143418-49-9) is also named as 3,4,5-Trifluorobenzeneboronic acid ; 1-Bromo-3,4,5-trifluorobenzene ; 3,4,5-Trifluorophenyl Boronic Acid ; Boronic acid, B-(3,4,5-trifluorophenyl)- . 3,4,5-Trifluorophenylboronic acid (CAS NO.143418-49-9) is tan powder.
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