3,5-Difluorobenzoic acid - CAS 455-40-3
Catalog: |
BB025927 |
Product Name: |
3,5-Difluorobenzoic acid |
CAS: |
455-40-3 |
Synonyms: |
3,5-difluorobenzoic acid |
IUPAC Name: | 3,5-difluorobenzoic acid |
Description: | 3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent. |
Molecular Weight: | 158.10 |
Molecular Formula: | C7H4F2O2 |
Canonical SMILES: | C1=C(C=C(C=C1F)F)C(=O)O |
InChI: | InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11) |
InChI Key: | GONAVIHGXFBTOZ-UHFFFAOYSA-N |
Boiling Point: | 243.2 °C at 760 mmHg |
Melting Point: | 118-123 °C |
Purity: | 98 % |
Density: | 1.432 g/cm3 |
Appearance: | Off-white needles and chunks |
MDL: | MFCD00010323 |
LogP: | 1.66300 |
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-112898484-A | Oil-gas field plugging-regulating and flooding multifunctional medicament and preparation process thereof | 20210129 |
CN-112390741-A | Nitrogen-containing bicyclobutane derivative, preparation method and antitumor activity thereof | 20200921 |
WO-2021170886-A2 | Electronic device | 20200806 |
CN-111423454-A | Piperazine compound and application thereof in preparing chemokine receptor CCR2 antagonist | 20200424 |
CN-111423454-B | Piperazine compound and application thereof in preparing chemokine receptor CCR2 antagonist | 20200424 |
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) |
21522832 | 20110108 | Bis(μ-3,5-difluorobenzoato)bis[(3,5-di-fluorobenzoato)dimethyltin(IV)] | Acta crystallographica. Section E, Structure reports online |
19780183 | 20091101 | Hyperpolarized (13)C magnetic resonance detection of carboxypeptidase G2 activity | Magnetic resonance in medicine |
21201492 | 20080118 | 2,3-Difluoro-benzoic acid | Acta crystallographica. Section E, Structure reports online |
17696424 | 20070917 | The first hexanuclear copper(I) carboxylate: X-ray crystal structure and reactivity in solution and gas-phase reactions | Inorganic chemistry |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 158.01793569 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 158.01793569 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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