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Sigma-Aldrich

2-Nitro-4-(trifluoromethyl)benzoic acid

98%

Synonym(s):

2-Nitro-α,α,α-trifluor-p-toluic acid

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About This Item

Linear Formula:
O2NC6H3(CF3)CO2H
CAS Number:
320-94-5
Molecular Weight:
235.12
Beilstein/REAXYS Number:
1985588
MDL number:
MFCD00007142
UNSPSC Code:
12352100
PubChem Substance ID:
24859755
NACRES:
NA.22

assay

98%

mp

134-138 °C (lit.)

SMILES string

OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F

InChI

1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)

InChI key

MYSAXQPTXWKDPQ-UHFFFAOYSA-N

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Application

2-Nitro-4-(trifluoromethyl)benzoic acid was used in preparation of 4-trifluoromethyl anthranilic acid.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Przemysław Szczeciński et al.
Acta biochimica Polonica, 55(4), 749-752 (2008-11-29)
Organic extracts of six urine samples from children treated with nitisinone, a medicine against tyrosinemia type I, were investigated by (1)H and (19)F NMR spectroscopy. The presence of unchanged 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (NTBC), 6-hydroxy-2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (NTBC-OH) and 2-nitro-4-trifluoromethylbenzoic acid (NTFA) as well as
Hanna Barchanska et al.
Journal of pharmaceutical and biomedical analysis, 171, 15-21 (2019-04-09)
Nitisinone (2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione, NTBC) was the first synthetically produced triketone herbicide. However, its unsatisfactory herbicidal properties, negative impact on the natural environment and the high cost of synthesis have hindered its commercialization as a plant protection agent. Nevertheless, NTBC has become

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