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| CAS No.: | 6418-38-8 |
|---|---|
| Name: | 2,3-Difluorophenol |
| Molecular Structure: | |
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| Formula: | C6H4F2O |
| Molecular Weight: | 130.094 |
| Synonyms: | 2,3-Difluoro-phenol;2,3-Dmuorophenol;Phenol, 2,3-difluoro-; |
| EINECS: | 264-750-2 |
| Density: | 1.351 g/cm3 |
| Melting Point: | 39-42 °C(lit.) |
| Boiling Point: | 141.2 °C at 760 mmHg |
| Flash Point: | 50.8 °C |
| Appearance: | white crystalline low melting mass |
| Hazard Symbols: |
 F;  Xi;  Xn;  C
|
| Risk Codes: | 11-36/37/38-34-20/21/22 |
| Safety: | 26-45-36/37/39-16 |
| Transport Information: | UN 1325 4.1/PG 2 |
| PSA: | 20.23000 |
| LogP: | 1.67040 |
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| Conditions | Yield |
|---|---|
| Stage #1: ortho-difluorobenzene With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Stage #2: With Trimethyl borate In tetrahydrofuran for 16h; Stage #3: With dihydrogen peroxide In tetrahydrofuran for 3h; | 96.49% |
| Stage #1: ortho-difluorobenzene With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Stage #2: With Trimethyl borate In tetrahydrofuran for 16h; Stage #3: With dihydrogen peroxide In tetrahydrofuran for 3h; | 93.96% |
| With n-butyllithium; Triisopropyl borate; dihydrogen peroxide 1.) THF/hexane, -78 deg C, 2.5 h; 2.) THF/hexane, rt.; 3.) ether, 2.5 h, reflux; Yield given. Multistep reaction; |
- 121219-16-7
(2,3-difluorophenyl)boronic acid
- 6418-38-8
2,3-difluorophenol
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In diethyl ether for 2.5h; Oxidation; Heating; | 100% |
| With 10-methylacridine-3(10H)-one; oxygen; N-ethyl-N,N-diisopropylamine In water at 20℃; for 20h; Irradiation; Green chemistry; | 98% |
| With dihydrogen peroxide In diethyl ether; water Reflux; | 94% |
- 6418-38-8
2,3-difluorophenol
| Conditions | Yield |
|---|---|
| With iron(III) chloride In diethyl ether at 30℃; for 5h; Temperature; Reagent/catalyst; Solvent; | 12.3 g |
| With boron trifluoride diethyl etherate In tetrahydrofuran at 50℃; for 10h; | 12.8 g |
- 124728-93-4
1,2-difluoro-3-n-propoxybenzene
- 6418-38-8
2,3-difluorophenol
| Conditions | Yield |
|---|---|
| With iron(III) chloride In ethanol at 30℃; for 3h; | 10.6 g |
- 134364-69-5
2.3-difluoroanisole
- 6418-38-8
2,3-difluorophenol
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In methanol at 30℃; for 5h; Solvent; | 11.6 g |
- 6418-38-8
2,3-difluorophenol
| Conditions | Yield |
|---|---|
| With lithium diisopropyl amide In tetrahydrofuran at -70 - 20℃; for 3.5h; Elimination; Aromatization; | 25% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium hydroxide / 20 h / 50 °C 2: aluminum (III) chloride / methanol / 5 h / 30 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium hydroxide / 15 h / 50 °C 2: iron(III) chloride / diethyl ether / 5 h / 30 °C View Scheme |
- 6418-38-8
2,3-difluorophenol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 100 percent / 10 percent aq. HCl / 1 h / 20 °C 2: 100 percent / 10 percent aq. H2O2 / diethyl ether / 2.5 h / Heating View Scheme |
- 6418-38-8
2,3-difluorophenol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogenchloride; water / tetrahydrofuran 2: dihydrogen peroxide / diethyl ether; water / 1 h / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| With 4-hydroxyacetophenone monooxygenase from P. fluorescens ACB; oxygen; NADPH In phosphate buffer at 30℃; for 1h; pH=8.0; Enzyme kinetics; Baeyer-Villiger oxidation; |
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Specification
The 2,3-Difluorophenol, with the CAS registry number 6418-38-8, is also known as Phenol, 2,3-difluoro-. And the molecular formula of this chemical is C6H4F2O. It is a kind of white crystalline, and belongs to the following product categories: Other fluorin-contained compounds; Trifluoromethoxybenzene Series; Fluorobenzene; Alcohols and Derivatives; Aromatic Halides (substituted); Phenyls & Phenyl-Het; Phenol & Thiophenol & Mercaptan; Miscellaneous; Fluorophenols; Phenyls & Phenyl-Het; Organic Building Blocks; Oxygen Compounds; Phenols. What's more, it is used as intermediates of liquid crystals.
The physical properties of 2,3-Difluorophenol are as following: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 21.83; (6)ACD/BCF (pH 7.4): 14.76; (7)ACD/KOC (pH 5.5): 315.76; (8)ACD/KOC (pH 7.4): 213.46; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 28.12 cm3; (15)Molar Volume: 96.2 cm3; (16)Polarizability: 11.14×10-24cm3; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 50.8 °C; (20)Enthalpy of Vaporization: 39.4 kJ/mol; (21)Boiling Point: 141.2 °C at 760 mmHg; (22)Vapour Pressure: 4.74 mmHg at 25°C.
Uses of 2,3-Difluorophenol: It can react with 1-bromo-undecane to produce 2,3-difluoro-4-(undecyloxy)benzene. This reaction will need reagent K2CO3, and the solvent ethyl acetate. And the yield is about 83%.
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You should be cautious while dealing with this chemical. It is a kind of flammable chemical which irritates eyes, respiratory system and skin, and it is also harmful if swallowed. It is also harmful by inhalation, in contact with skin and if swallowed. What's more, it may also cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep away from sources of ignition; In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cccc(O)c1F
(2)InChI: InChI=1/C6H4F2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
(3)InChIKey: RPEPGIOVXBBUMJ-UHFFFAOYAH