2,4,6-Trifluorobenzoic acid - CAS 28314-80-9
Catalog: |
BB019805 |
Product Name: |
2,4,6-Trifluorobenzoic acid |
CAS: |
28314-80-9 |
Synonyms: |
2,4,6-trifluorobenzoic acid |
IUPAC Name: | 2,4,6-trifluorobenzoic acid |
Description: | 2,4,6-Trifluorobenzoic acid (CAS# 28314-80-9) is used in preparation of Difluorophenol. |
Molecular Weight: | 176.09 |
Molecular Formula: | C7H3F3O2 |
Canonical SMILES: | C1=C(C=C(C(=C1F)C(=O)O)F)F |
InChI: | InChI=1S/C7H3F3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12) |
InChI Key: | SJZATRRXUILGHH-UHFFFAOYSA-N |
Boiling Point: | 218.2 ℃ at 760 mmHg |
Purity: | 98 % |
Density: | 1.536 g/cm3 |
Appearance: | White to light yellow crystal powder |
MDL: | MFCD00042398 |
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 |
CN-113004694-A | Organic silicon material capable of being ceramized and preparation method thereof | 20210302 |
CN-112479825-A | Synthetic method of compound containing fluorophenol structure | 20201126 |
CN-112608220-A | Synthetic method of 3, 5-difluorophenol | 20201126 |
CN-112979424-A | Synthetic method of compound containing fluorophenol structure | 20201126 |
CN-111943930-A | Synthesis process of Lasmidinan | 20200825 |
PMID | Publication Date | Title | Journal |
22973993 | 20121019 | Method for estimating S(N)1 rate constants: solvolytic reactivity of benzoates | The Journal of organic chemistry |
21523186 | 20110129 | 2,4,6-Trifluoro-benzoic acid | Acta crystallographica. Section E, Structure reports online |
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) |
Complexity: | 174 |
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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