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1-Methoxy-4-nitro-2-(trifluoromethyl)benzene

1-Methoxy-4-nitro-2-(trifluoromethyl)benzene structure

CAS No:
654-76-2
Formula:
C8H6F3NO3
Chemical Name:
1-Methoxy-4-nitro-2-(trifluoromethyl)benzene
Synonyms:
Benzene,1-methoxy-4-nitro-2-(trifluoromethyl)-;Anisole,4-nitro-2-(trifluoromethyl)-;1-Methoxy-4-nitro-2-(trifluoromethyl)benzene;2-Methoxy-5-nitrobenzotrifluoride;NSC 88331;2-Trifluoromethyl-4-nitroanisole
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white to light yellow crystal powde

1-Methoxy-4-nitro-2-(trifluoromethyl)benzene Basic Attributes

Molecular Weight：

221.13

Exact Mass：

221.13

BRN：

2129987

EC Number：

211-507-3

NSC Number：

88331

DSSTox ID：

DTXSID40215712

HScode：

2909309090

Characteristics

PSA：

XLogP3：

2.6

Appearance：

white to light yellow crystal powder

Density：

1.4±0.1 g/cm3

Melting Point：

79-79.5 °C @ Solvent: Ethanol, 95 %

Boiling Point：

267.2ºC at 760 mmHg

Flash Point：

115.4±27.3 °C

Refractive Index：

1.472

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

UN 1759 8/PG 2

wgk germany：

hazard class code：

safety instructions：

26-27-28-36/37/39-45

Marks：

C,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, P501

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1-Methoxy-4-nitro-2-(trifluoromethyl)benzene Use and Manufacturing

General procedure: A glass culture tube containing a magnetic stir bar was charged with a nitroarene substrate and boronic acid, then fitted with a PTFE-lined silicone septum within a phenolic screw-thread open-top cap after wrapping the reaction tube thread once with Teflon tape. The vessel was evacuated and backfilled with nitrogen on a Schlenk line. Dry m-xylene (2 mL, 0.5 M) was added via syringe, followed by triethylphosphine (0.44 mL, 3 equivalents) and the reaction mixturewas heated 120 C with stirring. Upon completion, the reaction mixture was cooled to ambient temperature then diluted with 10 mL of distilled water. With the aid of ethyl acetate (ca. 3 x 10 mL), the reaction mixture was transferred to a separatory funnel. After mixing and separating the phases, the organic layer was washed with 10 mL of a 1M NaOH aqueous solution, and 10 mL of brine. Each aqueous phase was back-extracted with one 10 mL portion of ethyl acetate. The combined organic layers were dried over anhydrous sodium sulfate, filtered and concentrated by rotary evaporation. The crude residues were purified via column chromatography to yield pure coupling products. Columns were primarily slurry packed with hexanes and mobile phase polarity was increased gradually to the mixture indicated. Note: hexanes = Hex, dichloromethane = DCM, ethyl acetate = EA.

Computed Properties

Molecular Weight:221.13
XLogP3:2.6
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:1
Exact Mass:221.02997754
Monoisotopic Mass:221.02997754
Topological Polar Surface Area:55
Heavy Atom Count:15
Complexity:238
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2-Methoxy-5-nitrobenzotrifluoride

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Content: 99.00%

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2-METHOXY-5-NITROBENZOTRIFLUORIDE

CAS No.: 654-76-2

Grade: industrial Grade

Content: 98%

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Oner Biotech Fluorinated Pharmaceutical Intermediates 2-Methoxy-5-nitrobenzotrifluoride

CAS No.: 654-76-2

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Guide of 1-Methoxy-4-nitro-2-(trifluoromethyl)benzene

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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1-Methoxy-4-nitro-2-(trifluoromethyl)benzene

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