2,4-Difluorobenzoic acid - CAS 1583-58-0
Catalog: |
BB011405 |
Product Name: |
2,4-Difluorobenzoic acid |
CAS: |
1583-58-0 |
Synonyms: |
2,4-difluorobenzoic acid |
IUPAC Name: | 2,4-difluorobenzoic acid |
Description: | 2,4-Difluorobenzoic acid (CAS# 1583-58-0) is a compound useful in organic synthesis. |
Molecular Weight: | 158.10 |
Molecular Formula: | C7H4F2O2 |
Canonical SMILES: | C1=CC(=C(C=C1F)F)C(=O)O |
InChI: | InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) |
InChI Key: | NJYBIFYEWYWYAN-UHFFFAOYSA-N |
Boiling Point: | 239.5 ℃ at 760 mmHg |
Melting Point: | 186-190 ℃ |
Purity: | 95 % |
Density: | 1.432 g/cm3 |
Appearance: | White to light yellow crystal powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00011670 |
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-113501807-A | Tetrahydrobenzothiophene compound, and preparation method and application of pharmaceutical composition | 20210610 |
CN-112979470-A | Methyl rupestonic acid derivative containing benzoyl and preparation method and application thereof | 20210220 |
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CN-112661632-A | Synthetic method of 2-fluoro-4-halogen benzoic acid | 20201225 |
CN-112479825-A | Synthetic method of compound containing fluorophenol structure | 20201126 |
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 |
21837007 | 20110701 | 2-(4-Chloro-phen-yl)-2-oxoethyl 2,4-di-fluoro-benzoate | Acta crystallographica. Section E, Structure reports online |
21581763 | 20090108 | Tetra-kis(μ-2,4-difluoro-benzoato)bis-[(2,2'-bipyridine)(2,4-difluoro-benzoato)terbium(III)] | Acta crystallographica. Section E, Structure reports online |
21201985 | 20080305 | Tetra-kis(μ-2,4-difluoro-benzoato)bis-[(2,4-difluoro-benzoato)(1,10-phenanthroline)gadolinium(III)] | Acta crystallographica. Section E, Structure reports online |
17851638 | 20080201 | Pharmacological evaluation of C-3 modified Betulinic acid derivatives with potent anticancer activity | Investigational new drugs |
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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