ChemicalBook--->CAS DataBase List--->784-77-0

784-77-0

784-77-0 Structure

784-77-0 Structure
IdentificationBack Directory
[Name]

3-Nitro-4-(trifluoromethoxyl)benzoic acid
[CAS]

784-77-0
[Synonyms]

3-Nitro-4-(trifluoromethoxy)benzoic acid
3-Nitro-4-(trifluoromethoxyl)benzoic acid
3-Nitro-4-(trifluoromethoxy)benzoicacid99%
Benzoic acid, 3-nitro-4-(trifluoromethoxy)-
alpha,alpha,alpha-Trifluoro-3-nitro-p-anisic acid
[Molecular Formula]

C8H4F3NO5
[MDL Number]

MFCD13185757
[MOL File]

784-77-0.mol
[Molecular Weight]

251.116
Chemical PropertiesBack Directory
[Boiling point ]

318.9±42.0 °C(Predicted)
[density ]

1.628
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

tiny crystalline needles
[pka]

3.25±0.10(Predicted)
[color ]

Faint to pale lemon
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P271-P261-P280
[HS Code ]

2922498590
Hazard InformationBack Directory
[Chemical Properties]

off-white powder
[Synthesis]

4-(Trifluoromethoxy)benzoic acid

330-12-1

3-Nitro-4-(trifluoromethoxyl)benzoic acid

784-77-0

Step 1: Synthesis of 3-nitro-4-(trifluoromethoxy)benzoic acid 4-(Trifluoromethoxy)benzoic acid (900 mg, 4.37 mmol) was dissolved in concentrated hydrochloric acid. Concentrated sulfuric acid (9 mL) was cooled at 0 °C and a concentrated sulfuric acid (4.5 mL) solution of potassium nitrate (486 mg, 4.80 mmol) was slowly added. The reaction temperature was maintained at 0°C with continuous stirring for 2 hours. After completion of the reaction, the mixture was poured into water (50 mL) and extracted with ethyl acetate (150 mL). The organic phase was washed sequentially with brine (2 x 100 mL), dried over anhydrous sodium sulfate, and concentrated to dryness under reduced pressure to afford the crude product 3-nitro-4-(trifluoromethoxy)benzoic acid (1.05 g, 4.18 mmol, 96% yield, MS/ESI+ m/z 252.1 [M+H]+). The crude product can be used directly in the next reaction without further purification.

[References]

[1] Patent: US2014/155391, 2014, A1. Location in patent: Paragraph 0651; 0652
[2] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 21, p. 5995 - 6006
[3] Patent: US6268387, 2001, B1
[4] Patent: WO2007/31791, 2007, A1. Location in patent: Page/Page column 137
[5] Patent: WO2008/59214, 2008, A1. Location in patent: Page/Page column 147-148
Spectrum DetailBack Directory
[Spectrum Detail]

3-Nitro-4-(trifluoromethoxyl)benzoic acid(784-77-0)1HNMR
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