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3,5-BIS(TRIFLUOROMETHYL)ANISOLE

3,5-BIS(TRIFLUOROMETHYL)ANISOLE structure

CAS No:
349-60-0
Formula:
C9H6F6O
Chemical Name:
3,5-BIS(TRIFLUOROMETHYL)ANISOLE
Synonyms:
3,5-Bis(trifluoromethyl)anisole;1-methoxy-3,5-bis(trifluoromethyl)benzene;1,3-bis(trifluoromethyl)-5-methoxybenzene;ACMC-20ahui;PubChem4553;KSC495Q3D;SCHEMBL679095;CTK3J5831;DTXSID60372255;3,5-bis-(Trifluoromethyl)anisole
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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3,5-BIS(TRIFLUOROMETHYL)ANISOLE Basic Attributes

Molecular Weight：

244.13

Exact Mass：

244.032288

BRN：

2533238

EC Number：

254-602-5

DSSTox ID：

DTXSID60372255

HScode：

2909309090

Characteristics

PSA：

9.2

XLogP3：

4.2

Density：

1.4±0.1 g/cm3

Boiling Point：

158-160°C

Flash Point：

158-160°C

Refractive Index：

1.391

Safety Information

Packing level：

Ⅲ

Hazard category：

Transport codes：

3271

hazard class code：

safety instructions：

Marks：

Hazard note：

Flammable

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

3,5-BIS(TRIFLUOROMETHYL)ANISOLE Use and Manufacturing

Preparation of 3, 5-bis(trifluoromethyl)anisole From 1-bromo-3, 5-bis(trifluoromethyl)benzene. 25 g of 1-bromo-3, 5-bis(trifluoromethyl)benzene (85 mmol) are introduced into a mixture of 366 mg of copper(I) bromide (CuBr, 3 mol percent), 1.57 g of 18-crown-6 (7 mol percent) and 92.3 g of sodium methanolate solution in methanol (30percent strength) (precursor concentration 21percent) and heated to 105° C. After the conversion, determined by GC, it is >97percent (total of 22 h), the reaction mixture is added to 175 g of water. The mixture is brought to pH 5-6 by metering in hydrochloric acid and is then filtered through decalite. The mixture if extracted twice with 150 g of dichloromethane each time. Vacuum fractionation of the combined organic phases results in 16.5 g of 3, 5-bis(trifluoromethyl)anisole (68 mmol, 79.4percent), GC purity >98.5percent a/a.

Computed Properties

Molecular Weight:244.13
XLogP3:4.2
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:1
Exact Mass:244.03228378
Monoisotopic Mass:244.03228378
Topological Polar Surface Area:9.2
Heavy Atom Count:16
Complexity:211
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 349-60-0

Grade: Pharmaceutical Grade

Content: 99%

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Guide of 3,5-BIS(TRIFLUOROMETHYL)ANISOLE

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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