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61079-72-9 | 2,3,4-Trifluorobenzoic Acid
CAS No: 61079-72-9 Catalog No: AG0032X6 MDL No:MFCD00061232
Product Description
Catalog Number:
AG0032X6
Chemical Name:
2,3,4-Trifluorobenzoic Acid
CAS Number:
61079-72-9
Molecular Formula:
C7H3F3O2
Molecular Weight:
176.0927
MDL Number:
MFCD00061232
IUPAC Name:
2,3,4-trifluorobenzoic acid
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
SMILES:
OC(=O)c1ccc(c(c1F)F)F
NSC Number:
190684
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.009g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.094g/mol
Monoisotopic Mass:
176.009g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Tuning of the ionization potential of paddlewheel diruthenium(II, II) complexes with fluorine atoms on the benzoate ligands. | Dalton transactions (Cambridge, England : 2003) 20110121 |
| Development of ST-246® for Treatment of Poxvirus Infections. | Viruses 20101101 |
| 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 20091201 |
| The fluorinated and chlorinated nuclear localization sequence of the SV 40 T antigen. | Chemical biology & drug design 20090101 |
| Analysing fluorobenzoate tracers in groundwater samples using liquid chromatography-tandem mass spectrometry. A tool for leaching studies and hydrology. | Journal of chromatography. A 20020524 |
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