Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 1201597-22-9 | MDL No. : | MFCD11847293 |
Formula : | C8H6F2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BQVVPJZIUSQOAU-UHFFFAOYSA-N |
M.W : | 156.13 | Pubchem ID : | 21063800 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.71 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 1.65 |
Log Po/w (XLOGP3) : | 1.95 |
Log Po/w (WLOGP) : | 2.93 |
Log Po/w (MLOGP) : | 2.63 |
Log Po/w (SILICOS-IT) : | 3.27 |
Consensus Log Po/w : | 2.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.37 |
Solubility : | 0.66 mg/ml ; 0.00423 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.93 |
Solubility : | 1.82 mg/ml ; 0.0117 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.28 |
Solubility : | 0.0825 mg/ml ; 0.000528 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.17 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
90% | Stage #1: With n-butyllithium In diethyl ether; hexane at -50℃; for 1.83333 h; Stage #2: at -50℃; for 1.83333 h; |
To a solution of 1,3-difluoro-S-methylbenzene (10.2g, 80mmol ) in anhydrous ether ( 80 mL ) was added n-BuLi (2.5 M solution in hexane, 48 ml, 120 mmol) over a 20 min period while the internal temperature was maintained at around -5O°C. After stirring at that temperature for 1.5hr, DMF (14.6g, 200mmol) was added over a 20 min period. After stirring at the same temperature for an additional 1.5 h, the reaction mixture was slowly poured into IN aqueous sulfuric acid (30OmL) and extracted with ether three times. The combined organic layers were washed with brine, dried over anhydrous MgSO4, filtered and concentrated to give the title compound (11.2g, 90percent). 1H-NMR (500MHz, CDCl3): δ 10.25 (s, 1H), 6.75 (d, 2H, J=9.9 Hz), 2.39 (s, 3H). |
90% | Stage #1: With n-butyllithium In diethyl ether; hexane at -50℃; for 1.83333 h; Stage #2: at -50℃; for 1.83333 h; Stage #3: With sulfuric acid; water In diethyl ether; hexane |
Step B: 2,6-difluoro-4-methylbenzaldehyde To a solution of 1 ,3-difluoro-5-methylbenzene (10.2g, 80mmol ) in anhydrous ether ( 80 mL ) was added n-BuLi (2.5 M solution in hexane, 48 ml, 120 mmol) over a 20 min period while the internal temperature was maintained at around -5O0C. After stirring at that temperature for 1.5hr, DMF (14.6g, 200mmol) was added over a 20 min period. After stirring at <n="36"/>the same temperature for an additional 1.5 h, the reaction mixture was slowly poured into IN aqueous sulfuric acid (30OmL) and extracted with ether three times. The combined organic layers were washed with brine, dried over anhydrous MgSO4, filtered and concentrated to give the title compound (11.2g, 90percent). 1H-NMR (500MHz, CDCl3): δ 10.25 (s, 1H), 6.75 (d, 2H5 J=9.9 Hz), 2.39 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | Stage #1: With sodium hydroxide; silver(l) oxide In water for 1.5 h; Stage #2: With hydrogenchloride In water |
Silver oxide (43.8 g, 0.189mol) was placed in a flask along with water (20OmL) and sodium hydroxide (33.7g, 0.842mol). To it was added 2,6-difluoro-4-methylbenzaldehyde (29.23 g, 0.187mol) in small portions over a 30min period. After a vigorous exothermic reaction, the color of the reaction mixture changed from black to gray. The resulting thick suspension was stirred for 1 hr and then filtered through a Buchner funnel. The filtrate was acidified to pH 2 with concentrated HCl to give a suspension. The precipitate was collected by suction filtration, dissolved in ether, dried over anhydrous Na2SO4, filtered and concentrated to give white solid (17.0 g, 53percent). 1H-NMR (500MHz, d6-DMSO): 613.7 ( br.s, 1H ), 7.02 ( d, 2H, J=9.3 Hz), 2.32 ( s, 3H ). |
53% | Stage #1: With sodium hydroxide In hexane; water for 1.5 h; Stage #2: With hydrogenchloride In hexane; water |
Step C: 2,6-difluoro-4-methylbenzoic acid Silver oxide (43.8 g, 0.189mol) was placed in a flask along with water (20OmL) and sodium hydroxide (33.7g, 0.842mol). To it was added 2,6-difluoro-4-methylbenzaldehyde (29.23 g, 0.187mol) in small portions over a 30min period. After a vigorous exothermic reaction, the color of the reaction mixture changed from black to gray. Resulting thick suspension was stirred for 1 hr, filtered through a Buchner funnel. The filtrate was acidified to pH 2 with concentrated HCl to give a suspension. The precipitate was collected by suction filtration, dissolved in ether and dried over anhydrous Na2SO4, filtered and concentrated to give white solid (17.0 g, 53percent). 1H-NMR (500MHz, d6-DMSO): 613.7 ( br.s, 1H ), 7.02 ( d, 2H, J=9.3 Hz), 2.32 ( s, 3H ). |
[ 847502-88-9 ]
2,4-Difluoro-3-methylbenzaldehyde
Similarity: 0.95
[ 847502-88-9 ]
2,4-Difluoro-3-methylbenzaldehyde
Similarity: 0.95
[ 847502-88-9 ]
2,4-Difluoro-3-methylbenzaldehyde
Similarity: 0.95