2,3-Difluorobenzoic acid - CAS 4519-39-5
Catalog: |
BB025783 |
Product Name: |
2,3-Difluorobenzoic acid |
CAS: |
4519-39-5 |
Synonyms: |
Benzoic acid, 2,3-difluoro- |
IUPAC Name: | 2,3-difluorobenzoic acid |
Description: | 2,3-Difluorobenzoic acid, the difluorinated analogue of Benzoic acid, is a useful synthetic intermediate and is used as a starting material to synthesize thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV. |
Molecular Weight: | 158.10 |
Molecular Formula: | C7H4F2O2 |
Canonical SMILES: | C1=CC(=C(C(=C1)F)F)C(=O)O |
InChI: | InChI=1S/C7H4F2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11) |
InChI Key: | JLZVIWSFUPLSOR-UHFFFAOYSA-N |
Boiling Point: | 248.1±20.0°C at 760 mmHg |
Melting Point: | 164°C |
Purity: | 95% |
Density: | 1.432±0.06 g/cm3 |
Appearance: | White to off-white powder |
Storage: | Store at RT |
MDL: | MFCD00010267 |
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 |
WO-2021170886-A2 | Electronic device | 20200806 |
JP-2020079299-A | Proteasome inhibitor | 20200218 |
WO-2021156893-A1 | Process for preparation of 2,4,6-trifluorobenzoic acid | 20200207 |
WO-2021119554-A1 | Compositions and methods for potentiating immune activity | 20191212 |
WO-2021108483-A1 | Therapeutic compounds | 20191127 |
PMID | Publication Date | Title | Journal |
21646044 | 20110901 | Structural and spectroscopic characterization of 2,3-difluorobenzoic acid and 2,4-difluorobenzoic acid with experimental techniques and quantum chemical calculations | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
21201492 | 20080118 | 2,3-Difluoro-benzoic acid | Acta crystallographica. Section E, Structure reports online |
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: | 161 |
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: | 1.9 |
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