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T-BUTYL 4-FLUOROBENZOATE

T-BUTYL 4-FLUOROBENZOATE structure

CAS No:
58656-98-7
Formula:
C11H13FO2
Chemical Name:
T-BUTYL 4-FLUOROBENZOATE
Synonyms:
T-BUTYL 4-FLUOROBENZOATE;TERT-BUTYL 4-FLUOROBENZOATE;Benzoic acid, 4-fluoro-, 1,1-diMethylethyl ester;tert-Butyl4-fluorobenzoate97%
Categories:
Organic Chemistry > Organic Fluorine Compound

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T-BUTYL 4-FLUOROBENZOATE Basic Attributes

Molecular Weight：

196.22

Exact Mass：

196.089951

DSSTox ID：

DTXSID80371366

HScode：

2916399090

Characteristics

PSA：

26.3

XLogP3：

2.9

Density：

1.1±0.1 g/cm3

Boiling Point：

51-52/0.4mm

Flash Point：

94.3±14.7 °C

Refractive Index：

1.485

Safety Information

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

T-BUTYL 4-FLUOROBENZOATE Use and Manufacturing

Tert-butyl 4-fluorobenzoate. To the solution of 4-fluorobenzoic acid (10 g, 0.07 mol) in tert-Butanol (200 ml) was added 4-di methylaminopyridine (4.36 g, 35.7 mmol), then Pyrocarbonic acid di-tert-butyl ester (31.1 g, 0.14 mol) was added at °C, the solution was stirred for 4h at room temperature, then water (200 ml) was added and extracted with dichloromethane, evaporated the solvent purified by column chromatography (silica gel, Petroleum ether / ethyl acetate = 20: 1) to give tert-butyl 4-fluorobenzoate (10.2 g, 74percent) H- NMR (300 MHz, CDTo the solution of 4-fluorobenzoic acid (10 g, 0.07 mol) in tert-Butanol (200 ml) was added 4-di methylaminopyridine (4.36 g, 35.7 mmol), then Pyrocarbonic acid di-tert-butyl ester (31.1 g, 0.14 mol) was added at 0° C., the solution was stirred for 4 h at room temperature, then water (200 ml) was added and extracted with dichloromethane, evaporated the solvent purified by column chromatography (silica gel, Petroleum ether/ethyl acetate=20:1) to give tert-butyl 4-fluorobenzoate (10.2 g, 74percent) H-NMR (300 MHz, CD(a)

Computed Properties

Molecular Weight:196.22
XLogP3:2.9
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:196.08995782
Monoisotopic Mass:196.08995782
Topological Polar Surface Area:26.3
Heavy Atom Count:14
Complexity:200
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 58656-98-7

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