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328901

2-Nitro-4-(trifluoromethyl)benzoic acid

Name: 2-Nitro-4-(trifluoromethyl)benzoic acid
Brand: ALDRICH

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

UNSPSC Code:

12352100

NACRES:

NA.22

PubChem Substance ID:

24859755

MDL number:

MFCD00007142

Beilstein/REAXYS Number:

1985588

Assay:

98%

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Properties

Quality Level

100

assay

98%

mp

134-138 °C (lit.)

functional group

carboxylic acid, fluoro, nitro

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

Description

Application

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

pictograms

GHS07

signalword

Warning

hcodes

H315,H319,H335

pcodes

P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Identification of 2-[2-nitro-4-(trifluoromethyl)benzoyl]- cyclohexane-1,3-dione metabolites in urine of patients suffering from tyrosinemia type I with the use of 1H and 19F NMR spectroscopy.

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

LC-MS/MS study of the degradation processes of nitisinone and its by-products.

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

Global Trade Item Number

SKU	GTIN
328901-1G	04061825584614