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CAS No. : | 1583-66-0 | MDL No. : | MFCD00230551 |
Formula : | C8H5FO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AUIOTTUHAZONIC-UHFFFAOYSA-N |
M.W : | 184.12 | Pubchem ID : | 327395 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 40.32 |
TPSA : | 74.6 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 0.78 |
Log Po/w (XLOGP3) : | 1.07 |
Log Po/w (WLOGP) : | 1.64 |
Log Po/w (MLOGP) : | 1.62 |
Log Po/w (SILICOS-IT) : | 1.05 |
Consensus Log Po/w : | 1.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.87 |
Solubility : | 2.51 mg/ml ; 0.0136 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.23 |
Solubility : | 1.09 mg/ml ; 0.00591 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.43 |
Solubility : | 6.92 mg/ml ; 0.0376 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | Stage #1: With potassium permanganate In water for 12 h; Heating / reflux Stage #2: With hydrogenchloride In water at 25℃; |
Method 49; 5-Fluoro-isophthalic acid; 3-Fluoro-5-methyl-benzoic acid (2 g, 13 mmol) and KMnO4 (8.22 g, 52 mmol) were dissolved in water (200 ml), and the reaction mixture was heated at reflux for 12 h. The hot reaction mixture was then filtered through diatomaceous earth. The resultant solution was cooled to 25 0C and then acidified with HCl (cone). The resulting solid was collected by vacuum filtration to give 2.4g (100percent). NMR: 8.25 (s, IH), 7.88 (d, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14% | Stage #1: With pyridine; potassium permanganate In water for 7 h; Heating / reflux Stage #2: With hydrogenchloride In water |
Example 2.6: 5-fluoroisophthalic acid; [0237] To a gently refluxing solution of 1.9 g (15.3 mmol) of 5-fluoro-m-xylene in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) OfKMnO4 in several portions. After the mixture was refluxed for about 7 h, sodium sulfite was added to quench the excess KMnO4. The warm mixture was filtered, and IN HCl was added to a pH=3. The filtrate was washed with EtOAc, saturated with NaCl, and extracted with the extract of a mixture of (80 mL CHCl3: 10 mL MeOH: 10 mL H2O) 3-4 times. The combined extracts were dried over sodium sulfate, filtered, and concentrated to give about 400 mg (14percent yield) of diacid as a pale yellow solid.; Example 2.21: 5-fluoroisophthaIic acid; [0256] To a gently refluxing solution of 1.9 g (15.3 mmol) of 5-fluoro-m-xylene in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) of KMnO4 in several portions. After the mixture was refiuxed for about 7 h, sodium sulfite was added to quench the excess KMnO4. The warm mixture was filtered, and IN HCl was added to a pH=3. The filtrate was washed with EtOAc, saturated with NaCl, and extracted with the extract of a mixture of (80 mL CHCl3: 10 mL MeOH: 10 mL H2O) 3-4 times. The combined extracts were dried over sodium sulfate, filtered, and concentrated to give about 400 mg (14percent yield) of 5-fluoroisophthalic acid as a pale yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | for 12 h; Heating / reflux | Method 50; 5-Fluoroisophthalic acid dimethyl ester; A solution of 5-fluoroisophthalic acid (Method 49; 1.3 g, 7.1 mmol) in MeOH (30 ml) was treated with sulfuric acid (cone) (0.25 ml). The reaction mixture was then refluxed for 12 h. The organics were removed under reduced pressure and the residue was then neutralized with NaHCO3(sat) and extracted with DCM. The organics were washed with NaCl(sat) and dried with Na2SO4(s) and then concentrated under reduced pressure to give 1.25 g (83percent) as white solid. NMR: 8.42 (s, IH), 7.88 (d, 2H), 3.90 (s, 6H). |
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