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Safety Information

328901

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:
1985588
MDL number:
MFCD00007142
UNSPSC Code:
12352100
PubChem Substance ID:
24859755
NACRES:
NA.22

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

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Application

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

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

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

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

JAN Code

328901-BULK:
328901-1G:
328901-VAR:
328901-250MG:

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Certificates of Analysis (COA)

Lot/Batch Number
STBG4725V
STBB1540V
STBB1540
STBB1268
08207KZ

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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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