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[ CAS No. 2252-51-9 ] {[proInfo.proName]}

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Chemical Structure| 2252-51-9
Chemical Structure| 2252-51-9
Structure of 2252-51-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2252-51-9 ]

CAS No. :2252-51-9 MDL No. :MFCD00010615
Formula : C7H4ClFO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GRPWQLDSGNZEQE-UHFFFAOYSA-N
M.W : 174.56 Pubchem ID :75259
Synonyms :

Calculated chemistry of [ 2252-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.37
TPSA : 37.3 ?2

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.45 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.522 mg/ml ; 0.00299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.379 mg/ml ; 0.00217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 2252-51-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2252-51-9 ]

* 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.

  • Downstream synthetic route of [ 2252-51-9 ]

[ 2252-51-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 67-56-1 ]
  • [ 2252-51-9 ]
  • [ 85953-29-3 ]
YieldReaction ConditionsOperation in experiment
99% With chloro-trimethyl-silane; at 20℃; for 24.0h; A mixture of 2-chloro-4-fluorobenzoic acid (6.5 g, 37 mmol) in methanol (100 mL) was treated with chlorotrimethylsilane (14.0 mL, 111 mmol), stirred 24h at room temperature and evaporated. The residue was dissolved in dichloromethane, washed with sodium bicarbonate, dried (sodium sulfate) and evaporated to provide 2-chloro-4-fluoro-benzoic acid methyl ester (7.01 g, 99% yield) as a pale yellow oil. 1H-NMR (CDCl3, 500 MHz) 7.93 (m, 1H), 7.22 (m, 1H), 7.06 (m, 1H), 3.95 (s, 3H) ppm; MS (FIA) 189.1 (M+H); HPLC (Method A) 3.37 min.
92% With sulfuric acid; at 60℃; for 10.0h; General procedure: To a mixture of the appropriate substituted benzoic acid (8.6 mmol) in methanol (10 mL) was added sulfuric acid (0.5 mL),and the mixture was heated overnight at 60 C. The reaction was then allowed to cool to room temperature, the solvent was reduced by evaporation, and the residue was diluted in cold water and neutralized with sodium hydrogen carbonate solution. The aqueous solution was extracted with ethyl acetate. The organic phase was washed with water and brine, dried over anhydrous MgSO4, filtered, and concentrated in vacuo to give the title compound as oil.
  • 2
  • [ 2252-51-9 ]
  • [ 264927-52-8 ]
YieldReaction ConditionsOperation in experiment
99% With sodium iodate; iodine; In sulfuric acid; at 20.0℃; for 8.0h; A mixture of 2-chloro-4-fluorobenzoic acid 4 (4.000 g, 22.91 mmol), NaIO3 (0.906 g, 4.58 mmol) and I2 (2.037 g, 8.02 mmol) in conc. H2SO4 (40 mL) was stirred at room temperature for 8 h. Chilled water (100 mL) was added to quench the reaction. The resulting solid was filtered, washed with H2O, dried at 50 C in vacuum to give the white solid 3 (6.824 g, 99% yield). Mp 124-126 C; IR (neat): 1700, 1580, 1558, 1400, 1348, 1298, 1258 cm-1; 1H NMR (500 MHz, CD3OD): delta=8.33 (d, J=7.0 Hz, 1H), 7.37 (d, J=8.0 Hz, 1H); 13C NMR (125 MHz, CD3OD): delta=164.9, 163.3 (d, J=250.0 Hz), 142.0 (d, J=3.7 Hz), 135.1 (d, J=10.0 Hz), 128.4, 117.9 (d, J=28.7 Hz), 78.1 (d, J=26.2 Hz); 19F NMR (470 MHz, CD3OD): delta=-89.5; HRMS (EI) m/z [M]+ calcd for C7H3ClFIO2: 299.8850; found: 299.8855.
  • 3
  • [ 201230-82-2 ]
  • [ 101335-11-9 ]
  • [ 2252-51-9 ]
YieldReaction ConditionsOperation in experiment
89% With water; palladium diacetate; triethylamine; triphenylphosphine; In 1,4-dioxane; at 110℃; under 11251.1 Torr; for 2h;Flow reactor; General procedure: For a typical reaction, a Vapourtec 2R+ Series was used as the platform with a Vapourtec Gas/Liquid Membrane Reactor to load the carbon monoxide. The HPLC pump were both set at 0.125 mL/min, temperature of the reactor at 110 C, pressure of CO at 15 bar with a back pressure regulator of 250 psi (17.24 bar). The system was left running for 2 h to reach steady state after which time the flow streams were switched to pass from the loops where the substrates and catalysts were loaded. The first loop (5 mL) was filled with a solution of palladium acetate (20 mg, 0.08 mmol), triphenylphosphine (48 mg, 0.168 mmol) in 6 mL of 1,4-dioxane while the second loop (5 mL) was filled with a solution made from the ortho-substituted iodoarene substrate (1.68 mmol), triethylamine (0.272 g, 0.374 mL, 2.69 mmol) and water (0.505 g, 28 mmol) in 5.8 mL of 1,4-dioxane. An Omnifit column filled with 1.71 cm3 (r = 0.33 cm, h = 5.00 cm) of cotton was positioned just before the back pressure regulator to trap any particulate matter formed to avoid blocking of the back pressure regulator. After the substrates were passed through the system, the outlet of the flow stream was directed into a receptacle where the excess carbon monoxide gas was vented off in the fume cupboard. The reaction mixture was then evaporated to dryness, ethyl acetate (25 mL) and sodium carbonate solution (2 M, 10 mL) were added and transferred to a separating funnel. After collecting the aqueous layer, the organic layer was extracted with sodium carbonate solution (2 M, 2 × 10 mL). The combined aqueous layers were acidified by the addition of 2 M HCl solution which was then extracted with ethyl acetate (3 x 25 mL). The organic layer was dried over sodium sulfate, and the solvent evaporated under vacuum to give the crude product as a solid. The crude product was then recrystallised from the appropriate solvent.
  • 4
  • [ 2252-51-9 ]
  • [ 74-88-4 ]
  • [ 85953-29-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetone;Reflux; 2-chloro-4-fluorobenzoic acid (5.10 g)In acetone (30 mL) was added potassium carbonate (6.46 g),Methyl iodide (7.07 g) was added, and under reflux with heating,The mixture was stirred overnight. After cooling to room temperature, it was concentrated under reduced pressure,Ethyl acetate and water were added and extracted.The aqueous layer was extracted twice with ethyl acetate,The combined organic layer was washed with saturated brine.After drying the organic layer with anhydrous sodium sulfate, the reaction mixture was filtered,And concentrated under reduced pressure to obtain methyl 2-chloro-4-fluorobenzoate.
  • 5
  • [ 62171-59-9 ]
  • [ 2252-51-9 ]
  • 3-fluoro-9,9-dimethyl-9,10-dihydrophenanthrene [ No CAS ]
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