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[ CAS No. 446-35-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 446-35-5
Chemical Structure| 446-35-5
Structure of 446-35-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 446-35-5 ]

CAS No. :446-35-5 MDL No. :MFCD00007050
Formula : C6H3F2NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RJXOVESYJFXCGI-UHFFFAOYSA-N
M.W : 159.09 Pubchem ID :67967
Synonyms :

Calculated chemistry of [ 446-35-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.18
TPSA : 45.82 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.734 mg/ml ; 0.00462 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.573 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.753 mg/ml ; 0.00473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 446-35-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:2810
Hazard Statements:H227-H301-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 446-35-5 ]

* 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 [ 446-35-5 ]

[ 446-35-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 21230-43-3 ]
  • [ 446-35-5 ]
  • [ 79291-42-2 ]
  • 2
  • [ 446-35-5 ]
  • [ 917-58-8 ]
  • [ 28987-48-6 ]
  • [ 28987-44-2 ]
  • 3
  • [ 446-35-5 ]
  • [ 141-52-6 ]
  • [ 28987-48-6 ]
  • [ 28987-44-2 ]
  • 4
  • [ 611-06-3 ]
  • [ 2106-50-5 ]
  • [ 446-35-5 ]
  • [ 700-37-8 ]
  • 5
  • [ 446-35-5 ]
  • [ 138564-58-6 ]
  • [ 660862-12-4 ]
YieldReaction ConditionsOperation in experiment
62% With lithium hydroxide; In water; dimethyl sulfoxide; at 20℃; for 18h; Add <strong>[138564-58-6]2-amino-5-methyl-thiophene-3-carbonitrile</strong> (10.0 g, 72.4 mmol) and 2,4- [DIFLUORO-1-NITRO-BENZENE] (8.00 mL, 73.0 mmol) to DMSO (130 mL) and stir under nitrogen at ambient temperature. Add lithium hydroxide monohydrate (6.10 g, 145 mmol) in one portion and stir at ambient temperature. After 18 hours, add deionized water (390 mL) dropwise at [10-20 C.] Adjust the pH to 7-8 with concentrated [HC1] (-6 mL) and stir for 4 hours. Filter the crude product and rinse with 3: 1/water : DMSO, then water. Dry at [50 C] to constant weight. Purify by flash chromatography, eluting with methylene chloride to give the title compound 10.3 g (62%) [:'H] NMR (400 MHz, [DMSO-D6)] [5] 9.83 (bs, 1H), 8. 28 (m, [1H),] 7.12 (s, 1H), 6.91 (m, [1H),] 6.73 (m, 1H), 2.53 (s, 3H). HRMS (ES) exact mass M+H calcd for [C12H8FN302S] 300.0219 ; found 300.0219.
  • 6
  • [ 75-89-8 ]
  • [ 446-35-5 ]
  • [ 28987-44-2 ]
  • [ 186386-91-4 ]
YieldReaction ConditionsOperation in experiment
With tert-butoxide; In tetrahydrofuran; at 0℃; for 0.5h; To a solution of trifluoroethanol in 4 mL dry THF, was added tert-butoxide (378 mg, 3.37 mmol) at 0 C. The resulting mixture was added dropwise to the solution of 2, 4-difluoro-1-nitro-benzene (536 mg, 3.37 mmol) in 5 mL dry THF at 0C. The mixture was stirred at 0C for 30 minutes, then diluted with ethyl acetate and washed with brine. The organic layers were combined and concentrated in vacuo to give 4-fluoro-l-nitro-2- (2, 2,2- trifluoro-ethoxy)-benzene.
  • 7
  • [ 446-35-5 ]
  • [ 28987-44-2 ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; EXAMPLE 26A 2-Ethoxy-4-fluoronitrobenzene To a solution of anhydrous sodium ethoxide (0.55 mole) [prepared by dissolving sodium metal (12.6 g, 0.55 mole) in anhydrous ethanol (300 ml)] at 0 C. is added 2,4-difluoronitrobenzene (79.5 g, 0.50 mole) dropwise over an 8 hour period. Upon completion of addition the reaction mixture is allowed to warm to room temperature and stirred overnight. The solid is removed by filtration, and triturated with toluene and water. The toluene extract is combined with the original filtrate, dried with anhydrous sodium sulfate and the solvent is removed under vacuum to afford 218 g of a yellow oil which was distilled at 0.3 mm, b.p. 95-98 C. to afford substantially pure 2-ethoxy-4-fluoronitrobenzene. STR20
  • 8
  • [ 126-33-0 ]
  • tetramethyl sulfone [ No CAS ]
  • Tetrakis(dimethylamino)phosphonium chloride [ No CAS ]
  • [ 611-06-3 ]
  • [ 81175-49-7 ]
  • [ 446-35-5 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; Preparing 2,4-difluoronitrobenzene by Reacting 2,4-dichloronitrobenzene A 1.5 l four-necked flask which is equipped with thermometer, anchor stirrer and reflux condenser with bubble counter is charged with 192 g (1 mol) of 2,4-dichloronitrobenzene, 550 ml of tetramethylene sulfone (TMS), 136.8 g (2.4 mol) of potassium fluoride and 5.99 g (0.015 mol) of tetrakis(diethylamino)phosphonium bromide (Example 7) or, respectively, 3.63 g (0.015 mol) of tetrakis(dimethylamino)phosphonium chloride (Example 8).
  • 9
  • [ 126-33-0 ]
  • [ 611-06-3 ]
  • [ 2751-90-8 ]
  • [ 446-35-5 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; Comparison Example 6 Preparing 2,4-difluoronitrobenzene by Reacting 2,4-dichloronitrobenzene Using tetraphenylphosphonium bromide as Catalyst 192 g (1 mol) of 2,4-dichloronitrobenzene, 550 ml of tetramethylene sulfone, 136.8 g (2.4 mol) of potassium fluoride and 6.29 g (0.015 mol) of tetraphenylphosphonium bromide are employed and the procedure described in Example 7 and 8 is followed.
  • 10
  • [ 7311-95-7 ]
  • [ 446-35-5 ]
  • ethyl 2-(5-fluoro-2-nitroanilino)benzo[b]thiophene-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dimethyl sulfoxide; STARTING MATERIAL SYNTHESIS EXAMPLE 5 Ethyl 2-aminobenzo[b]thiophene-3-carboxylate (69.3 g) and 2,4-difluoronitrobenzene (50 g) were dissolved in dimethyl sulfoxide (550 ml) and heated to 50 C. Thereto was added potassium carbonate (63 g) and the mixture was stirred at 100 C. for 70 min. After cooling, the reaction mixture was allowed to cool to 70 C. and poured into water (2.5 L). The reaction mixture was allowed to stand still, and filtered. The filtrated orange crystals were washed with ethyl acetate to give ethyl 2-(5-fluoro-2-nitroanilino)benzo[b]thiophene-3-carboxylate (50.7 g). melting point 137-140 C. 1H-NMR (400 MHz, CDCl3) δ: 12.40(br.s, 1H), 8.33-8.29(m, 2H), 7.79(dd, J=7.8, 2.9 Hz, 1H), 7.65(d, J=8.3 Hz, 1H), 7.42(dd, J=8.3, 8.2 Hz, 1H), 7.29(dd, J=6.9, 8.3 Hz, 1H), 6.80-6.77(m, 1H), 4.54(q, J=6.8 Hz, 2H), 1.49(t, J=6.8 Hz, 3H). IR (KBr): 3085, 2993, 1624, 1582, 1553, 1510, 1274, 1206, 1035 cm-1. MS: m/e 360.
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