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325198

Sigma-Aldrich

2,3,6-Trifluorobenzoic acid

99%

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About This Item

Linear Formula:
F3C6H2CO2H
CAS Number:
Molecular Weight:
176.09
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Quality Level

Assay

99%

mp

130-131 °C (lit.)

SMILES string

OC(=O)c1c(F)ccc(F)c1F

InChI

1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)

InChI key

MGUPHQGQNHDGNK-UHFFFAOYSA-N

General description

Raman and FTIR spectra of the 2,3,6-tri-fluorobenzoic acid was studied.

Pictograms

Exclamation mark

Signal Word

Warning

Hazard Statements

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

Certificates of Analysis (COA)

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V Mukherjee et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 77(4), 787-794 (2010-09-11)
Raman and FTIR spectra of the 2,3,6-tri-fluorobenzoic acid molecule have been recorded in the regions 50-4000cm⁻¹ and 400-4000cm⁻¹, respectively. Vibrational frequencies have been calculated by employing DFT method in dimeric form in optimum state. SQM force field has also been

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