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2,6-Difluorophenol

2,6-Difluorophenol structure

CAS No:
28177-48-2
Formula:
C6H4F2O
Chemical Name:
2,6-Difluorophenol
Synonyms:
Phenol,2,6-difluoro-;2,6-Difluorophenol;2713-32-8
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

colorless crystalline low melting solid

2,6-Difluorophenol Basic Attributes

Molecular Weight：

130.09

Exact Mass：

130.09

BRN：

2043613

EC Number：

248-884-9

DSSTox ID：

DTXSID00182456

HScode：

29081000

Characteristics

PSA：

20.2

XLogP3：

Appearance：

Colorless Crystalline Low Melting Solid

Density：

1.4±0.1 g/cm3

Melting Point：

38-41 °C

Boiling Point：

59-61 °C

Flash Point：

138 °F

Refractive Index：

1.496

Water Solubility：

Slightly soluble in water. soluble in ethanol.ethanol: soluble 50mg/mL, clear, colorless to light yellow

Storage Conditions：

2-8°C

Safety Information

Packing level：

Ⅱ

Hazard category：

4.1

Transport codes：

UN 1325 4.1/PG 2

wgk germany：

hazard class code：

11-36/37/38-20/21/22

safety instructions：

26-36/37/39

Marks：

F,Xi,Xn

Hazard note：

Irritant

Precautionary statement(s)：

P210-P261-P305 + P351 + P338

Hazard Statements：

H228-H315-H319-H335

GHS Classification：

|Danger|H228 (97.87%): Flammable solid [Danger Flammable solids]|P210, P240, P241, P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2,6-difluorophenol

2,6-Difluorophenol Use and Manufacturing

Methods of Manufacturing

The 2, 6-difluoroanisole (4.00 ml, 33 . 9mmol) and sodium iodide (15.0g, 100mmol) dissolved in acetonitrile (50 ml) , trimethylchlorosilane (8.80 ml, 102mmol) is also added and heated to 100 °C for 5 hours. Cooling to room temperature, reducing pressure and evaporating solvent, adding water (40 ml), dichloromethane is used for (30 ml × 3) extraction. Combined with the phase, with water (40 ml), saturated salt water (40 ml) washing, dry anhydrous sodium sulfate. Filtering, evaporating solvent under reduced pressure, the crude product purification column chromatography (petroleum ether/ethyl acetate (v/v)=6/1), to get the yellow oil (2.2g, 50percent).500 ml reaction vial (II) 31.6 g the compound is added, tetrahydrofuran 150 ml, water 100 ml, stirring the mixture at room temperature for, dropping 20percent peroxy acetic acid solution 91.3 g, after dripping, temperature control 20-30 °C stirring for 20 hours. System to room temperature, dropping 10percent sodium bisulfite solution 200 ml, after dripping stirring 1 hour, tetrahydrofuran is recycled by distillation under reduced pressure, the residue is dissolved in ethyl acetate extracted 3 times, the amount each time 100 ml, combined organic phase, dried, concentrated, to obtain compound (III) 24.5 g.500 ml of dry reaction flask was purged with nitrogen, 22.8 g of compound (I) and 150 ml of ethylbenzene were added. The reaction mixture was cooled to -80 ° C under nitrogen atmosphere and slowly added dropwise 1.5 MOf n-hexane solution of isopropyllithiumAfter adding dropwise, the reaction was stirred at -50 ° C for 1 hour. The temperature of the system was reduced to -70 ° C and 75.2 g of tri-n-propyl borate was added dropwiseAfter the addition, the reaction was stirred at -60 ° C for 1 hour, and the reaction was stirred at -30 ° C for 3 hours. The reaction was warmed to room temperatureTemperature, add 10percent sulfuric acid solution 120 ml, drop 30percent hydrogen peroxide water 68 grams, after dropping finished, control temperature 40 ~ 50 ° C stirring anti-Should be 12 hours. The system was allowed to come to room temperature and the organic phase was separated. The aqueous phase was extracted three times with 100 mL of ethyl acetate, Machine phase, add 10percent sodium sulfite solution 200 ml, stirring 1 hour. The organic phase was separated, dried and concentrated to give the compound(111) 22.9 g

Uses

Used as medicine, pesticide, liquid crystal material intermediate

Computed Properties

Molecular Weight:130.09
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:130.02302107
Monoisotopic Mass:130.02302107
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Complexity:87.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Butyllithium

Tetrahydrofuran

Trimethyl borate

Hydrochloric acid

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