2,5-Difluorobenzoic acid - CAS 2991-28-8
Catalog: |
BB020374 |
Product Name: |
2,5-Difluorobenzoic acid |
CAS: |
2991-28-8 |
Synonyms: |
NSC 190310; 5-Difluorobenzoic acid; 2,5-difluorobenzoate |
IUPAC Name: | 2,5-difluorobenzoic acid |
Description: | 2,5-Difluorobenzoic Acid acts as a reagent in the synthesis of rutaecarpine and analogs used for the removal of caffeine from the body. Prepparation of quinolone carboxylic acids as cell-permeable inhibitors of protein tyrosine phosphatase (Erratum). Preparation, molecular docking, and bioactivity of α-ketoamides as cathepsin S inhibitors with potential applications against tumor invasion and angiogenesis. Also used as new passive water tracers for oil field applications. |
Molecular Weight: | 158.10 |
Molecular Formula: | C7H4F2O2 |
Canonical SMILES: | C1=CC(=C(C=C1F)C(=O)O)F |
InChI: | InChI=1S/C7H4F2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11) |
InChI Key: | LBQMIAVIGLLBGW-UHFFFAOYSA-N |
Boiling Point: | 244.7±20.0°C (Predicted) |
Melting Point: | 127-130°C |
Purity: | ≥95% |
Density: | 1.349 g/cm3 (Predicted) |
Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly) |
Appearance: | White solid |
Storage: | Store at 2-8°C under inert atmosphere |
MDL: | MFCD00002410 |
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 |
WO-2021142420-A1 | PYRAZOLO[1,5-a]PYRIMIDIN-7(4H)-ONE INHIBITORS OF DYNEIN | 20200110 |
WO-2021119554-A1 | Compositions and methods for potentiating immune activity | 20191212 |
WO-2021104416-A1 | Compounds and methods for treating inflammatory bowel disease | 20191129 |
WO-2021043951-A1 | Drug antibody conjugates | 20190905 |
PMID | Publication Date | Title | Journal |
21581502 | 20081210 | catena-Poly[[trimethyl-tin(IV)]-μ-2,5-difluoro-benzoato-κO:O'] | Acta crystallographica. Section E, Structure reports online |
21201598 | 20080809 | Tetra-μ-2,5-difluoro-benzoato-bis-[(2,2'-bipyridine)(2,5-difluoro-benzoato)gadolinium(III)] | Acta crystallographica. Section E, Structure reports online |
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: | 1.8 |
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