2,3,4-Trifluorobenzoic acid - CAS 61079-72-9
Catalog: |
BB030937 |
Product Name: |
2,3,4-Trifluorobenzoic acid |
CAS: |
61079-72-9 |
Synonyms: |
2,3,4-trifluorobenzoic acid |
IUPAC Name: | 2,3,4-trifluorobenzoic acid |
Description: | 2,3,4-Trifluorobenzoic acid (CAS# 61079-72-9) is used in the preparation of benzamide derivatives with potential anti-cancer properties. It is also used in the preparation of polyfluoroaryl oxazoline compounds. |
Molecular Weight: | 176.09 |
Molecular Formula: | C7H3F3O2 |
Canonical SMILES: | C1=CC(=C(C(=C1C(=O)O)F)F)F |
InChI: | InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12) |
InChI Key: | WEPXLRANFJEOFZ-UHFFFAOYSA-N |
Boiling Point: | 245.3 °C at 760 mmHg |
Melting Point: | 139-143 °C |
Purity: | 98 % |
Density: | 1.536 g/cm3 |
Appearance: | White to light yellow crystal powder |
LogP: | 1.80210 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2019243810-A1 | Oil field chemical-carrying material and process for making the same | 20180621 |
EP-3810718-A1 | Oil field chemical-carrying material and process for making the same | 20180621 |
US-10900959-B2 | Method for quantitatively measuring the concentration of chemicals in aqueous solution | 20180614 |
WO-2019153080-A1 | Inhibitors of the bcl6 btb domain protein-protein interaction and uses thereof | 20180206 |
EP-3749672-A1 | Inhibitors of the bcl6 btb domain protein-protein interaction and uses thereof | 20180206 |
PMID | Publication Date | Title | Journal |
21135952 | 20110121 | Tuning of the ionization potential of paddlewheel diruthenium(II, II) complexes with fluorine atoms on the benzoate ligands | Dalton transactions (Cambridge, England : 2003) |
21994624 | 20101101 | Development of ST-246® for Treatment of Poxvirus Infections | Viruses |
19850513 | 20091201 | Experimental and calculation aspects of vibrational spectra and optimized geometry of 2,3,4-tri-fluoro-benzoic acid dimer | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
19152641 | 20090101 | The fluorinated and chlorinated nuclear localization sequence of the SV 40 T antigen | Chemical biology & drug design |
12102307 | 20020524 | Analysing fluorobenzoate tracers in groundwater samples using liquid chromatography-tandem mass spectrometry. A tool for leaching studies and hydrology | Journal of chromatography. A |
Complexity: | 186 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.00851382 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.00851382 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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