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[ CAS No. 461-97-2 ] {[proInfo.proName]}

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Chemical Structure| 461-97-2
Chemical Structure| 461-97-2
Structure of 461-97-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 461-97-2 ]

CAS No. :461-97-2 MDL No. :MFCD00052366
Formula : C8H9F Boiling Point : No data available
Linear Structure Formula :- InChI Key :RCWIWNUVHNAUQC-UHFFFAOYSA-N
M.W : 124.16 Pubchem ID :521192
Synonyms :

Calculated chemistry of [ 461-97-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.33
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 2.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.166 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.423 mg/ml ; 0.00341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0487 mg/ml ; 0.000393 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 461-97-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 461-97-2 ]

* 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 [ 461-97-2 ]

[ 461-97-2 ] Synthesis Path-Downstream   1~23

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  • [ 315-12-8 ]
  • [ 315-13-9 ]
  • 2
  • [ 452-64-2 ]
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YieldReaction ConditionsOperation in experiment
83% With nitric acid; at -15 - 20℃; for 4h; 1 (6 g, 48.3 mmol, 1 eq) was cooled to -10 ° C and nitric acid (9 g, 143.78 mmol, 3 eq) was added drop wise for 20 min. The mixture was stirred at -15 DEG C for 1 hour, then carefully brought to room temperature and kept stirring for 3 hours. The mixture was poured into ice to give a yellow precipitate, which was filtered and then the filter cake was dissolved in DCM. The organic phase was washed with brine, dried over Na2SO4 and concentrated to give the desired product 2 as a white powder (6.8 g, 83percent yield).
  • 4
  • [ 461-97-2 ]
  • [ 1583-66-0 ]
YieldReaction ConditionsOperation in experiment
14% Example 2.6: 5-fluoroisophthalic acid; [0237] To a gently refluxing solution of 1.9 g (15.3 mmol) of <strong>[461-97-2]5-fluoro-m-xylene</strong> 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 <strong>[461-97-2]5-fluoro-m-xylene</strong> 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.
In water; tert-butyl alcohol; Reference Example 4 A solution of <strong>[461-97-2]5-fluoro-m-xylene</strong> (15.0 g) in t-butanol and water was heated to 70° C. under nitrogen and potassium permanganate (105 g) added in portions over 5 hours. The mixture was heated to reflux after each addition then cooled to 70° C. before the next addition. The mixture was then heated at reflux for 2 hours, cooled to 40° C. and filtered (HyFlo). The pad was washed with aqueous sodium hydroxide (0.5M) and the combined filtrate and washings were acidified (hydrochloric acid) and extracted (ethyl acetate). The extract was washed (water), dried (magnesium sulphate) and concentrated to give 5-fluoroisophthalic acid (15.3 g), NMR 8.37 (1H, t); 7.97 (2H, dd).
  • 6
  • [ 108-69-0 ]
  • [ 461-97-2 ]
YieldReaction ConditionsOperation in experiment
88% General procedure: 14 Typical continuous diazotization procedure: Material A (50?mL of aqueous solution containing amine (100?mmol), fluoroboric acid (120?mmol), hydrochloric acid (180?mmol)), and material B (50?mL of aqueous solution containing sodium nitrite (105?mmol)) were pumped into the T-joint at 4?mL/min, respectively, after a residence time of about 15?s at 25?°C in a reacting tube, the mixture flowed through the outlet and accumulated in the cooling vessel. Vigorous stirring was maintained. The solid was filtered with suction after the slurry was cooled to ?5?°C. The solid was washed with methanol and then dried in vacuo to yield the corresponding diazonium tetrafluoroborate. 15 Typical continuous fluorodediazoniation procedure: Slurry of the diazonium tetrafluoroborate prepared as above in 300?mL of cosolvent was introduced into a reacting tube continuously at a flow rate of 4?mL/min. The mixture was maintained for 1?min at setting temperature and then cooled in the tandem tube. The collected liquid was washed with aqueous NaOH and water, nearly colorless liquid was obtained.
With tetrafluoroboric acid; sodium nitrite; at -5 - 100℃; for 1.08333h; First, in a 250 mL three-necked flask,5mL of 95percent concentrated sulfuric acid and 10mL of fuming nitric acid were measured,In the beaker mixture after pouring into the constant pressure dropping funnel and plug the glass stopper,40 mL of 3,5-dimethylchlorobenzene,Poured into a flask,And a stirrer,Placed in an ice bath,Rapid agitation Control the temperature in the bottle below 30 ° C,The three-neck flask into the reaction solution has been added lOOmL water beaker,Fully stirred washing into the separatory funnel,Standing,Layered,Take the following organic phase,Distilled at 60 ° C,The distillate was collected to give 3,5-dimethylnitrobenzene;20 mL of the above prepared 3,5-dimethylnitrobenzene was charged in a 250 mL autoclave,And 180 mL of ethanol and 0.3percent palladium on charcoal were added,After stirring at 50 ° C for 30 min,After stirring, hydrogen gas was introduced into the autoclave,So that the pressure in the kettle 0. 3Mpa,Heating furnace heating,The reaction was carried out at 65 ° C for 50 minAfter the reaction, the mixture was allowed to cool down to room temperature,Open the reactor,The reactor of the reactants into the Buchner funnel for filtration,The residue was washed with absolute ethanol for 2 h and filtered,3, 5-dimethylaniline;To a 250 mL three-necked flask was added 25 mL of the above prepared 3,5-dimethylaniline,Then add 60mL mass fraction40percent of tetrafluoroboric acid,Placed in an ice-salt bath and cooled to -5 ° C,10 mL of 35percent sodium nitrite solution was added dropwise under vigorous stirring,Stirring was continued for 30 min,After completion of the reaction,The filter cake was washed three times with ice water and then filtered,The residue was dried in vacuo,Dried in vacuo, placed in a flask,Placed in 100 ° C heating decomposition,Decomposition 5min,And then cooled to 70 ° C for 30min,After cooling to room temperature to the beaker to join the solid-liquid ratio of 1: 1 water and 1: 1 petroleum ether,Stirring l0min after distillation at 110 ° C 30min,The fractions were collected to give 1,3-dimethyl-5-fluorobenzene;Into a three-neck flask, 20 mL of 1,3-dimethyl-5-fluorobenzene was added, 2 g of N-chlorosuccinimide was added thereto,Under the protection of ammonia at 70 ° C under reflux 3h,After refluxing, the mixture was cooled to room temperature and suction-filtered to obtain 1,3-bis (chloromethyl) _5-fluorobenzene.
  • 7
  • 3,5-dimethylbenzenediazonium tetrafluoroborate [ No CAS ]
  • [ 461-97-2 ]
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  • [ 461-97-2 ]
  • [ 109-89-7 ]
  • [ 3995-39-9 ]
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  • [ 461-97-2 ]
  • [ 315-13-9 ]
  • 10
  • (3,5-Dimethylphenyl)(4'-methoxyphenyl)iodonium triflate [ No CAS ]
  • [ 696-62-8 ]
  • [ 461-97-2 ]
  • [ 22445-41-6 ]
  • [ 108-38-3 ]
  • 14
  • 3,5-dimethyl-benzenediazonium-tetrafluoroborate [ No CAS ]
  • [ 461-97-2 ]
  • 15
  • [ 768-66-1 ]
  • [ 461-97-2 ]
  • 1-(3,5-dimethylphenyl)-2,2,6,6-tetramethylpiperidine [ No CAS ]
  • 19
  • [ 461-97-2 ]
  • 4-fluoro-1-(4-fluoro-2,6-dimethylphenyl)-6-methyl-1,2-dihydrobenzocyclobutene [ No CAS ]
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