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CAS No. : | 331-25-9 | MDL No. : | MFCD00004331 |
Formula : | C8H7FO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YEAUYVGUXSZCFI-UHFFFAOYSA-N |
M.W : | 154.14 | Pubchem ID : | 67617 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.94 |
TPSA : | 37.3 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) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 1.38 |
Log Po/w (XLOGP3) : | 1.65 |
Log Po/w (WLOGP) : | 1.87 |
Log Po/w (MLOGP) : | 2.09 |
Log Po/w (SILICOS-IT) : | 1.96 |
Consensus Log Po/w : | 1.79 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.11 |
Solubility : | 1.21 mg/ml ; 0.00782 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.05 |
Solubility : | 1.38 mg/ml ; 0.00898 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.44 |
Solubility : | 0.561 mg/ml ; 0.00364 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
80% | Stage #1: With C28H22CoN4O6 In butan-1-ol at 60℃; for 2 h; Glovebox; High pressure; Green chemistry Stage #2: With tetra-(n-butyl)ammonium iodide; sodium hydroxide In butan-1-ol at 60℃; for 22 h; Glovebox; High pressure; Green chemistry |
General procedure: A 100 mL reactor equipped with Teflon-coated magnetic stir bars was charged with n-Butyl alcohol (20 mL) and the catalyst (0.5 mmol). The reactor was then taken out of the glove box and pressured with carbon monoxide (1 atm). The mixture was stirred 2 h at 60 °C, cooled to ambient temperature and slowly vented. After benzyl chloride (10 mmol), NaOH (15 mL, 15percent), and TBAI (0.25 mmol) were added, the reactor was sealed and the reaction mixtures were stirred for 22 h at 60 °C under carbon monoxide (1 atm). After the reaction, the water phase was detached and washing the organic phase three times with H2O (3×5 mL), the combined water layer was washed with Et2O, then the resulting solution was cooled to 0 °C and adjusted to pH=1–2 with HCl (6 mol/L). The product was filtered, dried in RT, and then recrystallized. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With sodium hydroxide In methanol; diethyl ether | a 3-(Fluoro)phenethyl alcohol To a stirred solution of 3-fluorophenylacetic acid (5.0 g, 32.0 mmol) in diethyl ether (100 ml), at -10° C., was added lithium aluminium hydride (32.4 ml of a 1M solution in diethyl ether, 32.4 mmol), dropwise. The reaction mixture was allowed to warm to +25° C. and stirred for 1 h, before again cooling to -10° C., and quenching by addition of methanol (20 ml) and 4M sodium hydroxide (20 ml). The resulting slurry was filtered and the filtrate evaporated in vacuo. The crude product was chromatographed on silica gel eluding with CH2 Cl2 /MeOH/NH3 (80:8:1) to give 3-(fluoro)phenethyl alcohol (3.80 g, 84percent), δ (250 MHz, CDCl3) 2.87 (3H, t, J=6.5 Hz, CH2), 3.87 (3H, t, J=6.5 Hz, CH2), 6.89-7.02 (3H, m, Ar--H), 7.23-7.33 (1H, m, Ar--H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | Stage #1: With ammonium nitrate In chloroform at 0℃; Stage #2: at 0℃; for 3 h; |
3-Fluoro phenyl acetic acid (5 g, 36.7 mmol) was diluted in 30 mL of chloroform and ammonium nitrate (3.12 g, 38.9 mmol) was added. The reaction mixture was cooled to 0° C. and trifluoro acetic acid anhydride (16.02 mL, 113 mmol) was added dropwise. The reaction stirred at 0° C. for 3 h before water was added to slowly quench the reaction. The chloroform layer was washed with water, collected and dried over Na2SO4, and concentrated. The desired isomer crystallized out of the crude solution in ethyl acetate and was then triturated with acetonitrile to afford 5.25 g of the desired isomer as a brown solid. Yield 87percent; MS (APCI): 199 [M-H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | at 0 - 20℃; for 3 h; | General procedure: 5.1.57.1. Step 1. To a solution of 3-fluorophenylacetic acid (24.85 g,158 mmol) in MeOH (200 mL) was added SOCl2 (4.00 mL,52.2 mmol) at 0 C with silica gel blue tube. After stirring at rtfor 3 h, the reaction mixture was concentrated under reduced pressure.The residue was partitioned between 1 N NaOH (250 mL) andEtOAc (250 mL). The separable organic layer was washed withbrine (100 mL), dried over MgSO4, filtered, concentrated underreduced pressure to obtain methyl (3-fluorophenyl)acetate(25.81 g, 97percent) as colorless oil. 1H NMR (CDCl3) d 3.62 (2H, s),3.71 (3H, s), 6.92–7.09 (3H, m), 7.29 (1H, ddd, J = 7.9, 7.7, 6.0 Hz);IR (KBr) cm1 3065, 3024, 3001, 2955, 2845, 1740, 1616, 1593,1489, 1450, 1437, 1342, 1258, 1200, 1165, 1144, 1076, 1015,955, 930. |
65% | Reflux | General procedure: To an appropriately substituted phenylacetic acid (10 mmol) dissolved in dried methanol (50 mL), concentrated sulfuric acid (0.5 mL) was added dropwise.The mixture was refluxed from 7 to 9 h. Next, the solvent was evaporated, and residue was dissolved in 40 mL of ethyl acetate, washed with 0.5percent NaOH andbrine. Organic layer was dried over anhydrous Na2SO4 and filtered. The solvent was evaporated to give the products as colorless oils. |
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