2,3,6-Trifluorobenzoic acid - CAS 2358-29-4
Catalog: |
BB018100 |
Product Name: |
2,3,6-Trifluorobenzoic acid |
CAS: |
2358-29-4 |
Synonyms: |
2,3,6-trifluorobenzoic acid |
IUPAC Name: | 2,3,6-trifluorobenzoic acid |
Description: | 2,3,6-Trifluorobenzoic acid (CAS# 2358-29-4) is a trifluorinated analogue of Benzoic acid (B203900). 2,3,6-Trifluorobenzoic acid is a very useful synthetic intermediate that is commonly used to prepare inhibitors of malaria aspartyl proteases Plasmepsin I and II. |
Molecular Weight: | 176.09 |
Molecular Formula: | C7H3F3O2 |
Canonical SMILES: | C1=CC(=C(C(=C1F)C(=O)O)F)F |
InChI: | 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 |
Boiling Point: | 233.5 °C at 760 mmHg |
Purity: | 98 % |
Density: | 1.536 g/cm3 |
Appearance: | White to light yellow crystal powder |
MDL: | MFCD00002409 |
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-2021119554-A1 | Compositions and methods for potentiating immune activity | 20191212 |
CN-111122688-A | Fire material evidence identification method for cigarette combustion ash | 20191125 |
GB-2576111-A | Method for reservoir monitoring, method of preparing a reservoir, and reservoir adapted for monitoring | 20180803 |
WO-2020025929-A1 | Method for reservoir monitoring, method of preparing a reservoir, and reservoir adapted for monitoring | 20180803 |
BR-112020027045-A2 | METHODS FOR PREPARING A SUBSUPERFACE RESERVOIR AND FOR MONITORING PRODUCTION, AND SUBSUPERFACE RESERVOIR. | 20180803 |
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) |
20829100 | 20101101 | FTIR and Raman spectra and optimized geometry of 2,3,6-tri-fluorobenzoic acid dimer: a DFT and SQMFF study | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
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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