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[ CAS No. 1996-23-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1996-23-2
Chemical Structure| 1996-23-2
Chemical Structure| 1996-23-2
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Product Details of [ 1996-23-2 ]

CAS No. :1996-23-2 MDL No. :MFCD01075279
Formula : C6H2F4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AQSZAISVBFUJQG-UHFFFAOYSA-N
M.W : 182.07 Pubchem ID :2778870
Synonyms :

Calculated chemistry of [ 1996-23-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.32
TPSA : 40.46 Ų

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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.15 mg/ml ; 0.000824 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.0966 mg/ml ; 0.000531 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.787 mg/ml ; 0.00433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 1996-23-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1996-23-2 ]

* 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 [ 1996-23-2 ]

[ 1996-23-2 ] Synthesis Path-Downstream   1~34

  • 1
  • [ 15606-91-4 ]
  • [ 1996-23-2 ]
  • 2-oxabis(4,5,6,7-tetrafluorobenzo-1,3,2-dioxaarsole) [ No CAS ]
YieldReaction ConditionsOperation in experiment
64.8% at 150 - 160℃; for 2h;
  • 2
  • [ 1996-23-2 ]
  • [ 109-89-7 ]
  • C12AsF8O4(1-)*C4H11N*H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With arsenic trichloride In diethyl ether for 2h; Ambient temperature;
  • 3
  • [ 110-86-1 ]
  • [ 392-56-3 ]
  • [ 64-17-5 ]
  • [ 771-61-9 ]
  • [ 776-39-6 ]
  • [ 1996-23-2 ]
  • [ 16250-99-0 ]
YieldReaction ConditionsOperation in experiment
Verh. als Komplexligand m. Fe(III);
Verh. als Komplexligand m. Ni(II);
Verh. als Komplexligand m. Cu(II);
Verh. als Komplexligand m. Ge;

YieldReaction ConditionsOperation in experiment
5,6,7,8-Tetrafluor-2,3-dihydro-1,4-benzo-dioxin, AlCl3 / Bzl.;
  • 6
  • [ 1996-23-2 ]
  • [ 6867-35-2 ]
  • lithium bis[3,4,5,6-tetrafluoro-1,2-benzenediolato(2-)-O,O'] borate [ No CAS ]
YieldReaction ConditionsOperation in experiment
30.8% In acetonitrile (Ar); heating (50°C); crystn. (5°C, 3 d), recrystn. (benzene/MeCN), washing (benzene);
  • 7
  • [ 1996-23-2 ]
  • [ 1582-24-7 ]
  • [ 365458-36-2 ]
YieldReaction ConditionsOperation in experiment
87% In toluene byproducts: water; mixt. heated to reflux; water removed by azeotropic distillation; after 4 h solvent evapd. under reduced pressure; residue sublimed at 110°C/0.1 mm Hg;
42% In toluene under N2; C6F4(OH)2 and C6F5B(OH)2 in toluene heated to reflux for 12 h using Dean-Stark apparatus; volatiles removed under reduced pressure; sublimed at 80°C; takenup in pentane; filtered; cryst. at -35°C; elem. anal.;
In toluene byproducts: H2O; (Ar or under vac.); mixed in toluene; heated to reflux; water removed byazeotropic distillation; after 4 h, solvent evapd. under reduced pressu re; sublimed at 110°C;
  • 8
  • [ 1996-23-2 ]
  • [ 144025-03-6 ]
  • [ 365458-35-1 ]
YieldReaction ConditionsOperation in experiment
In toluene byproducts: H2O; (Ar or under vac.); mixed in toluene; heated to reflux; water removed byazeotropic distillation; after 4 h, solvent evapd. under reduced pressu re; sublimed at 125°C;
  • 9
  • [ 1996-23-2 ]
  • [ 1423-27-4 ]
  • [ 365458-37-3 ]
YieldReaction ConditionsOperation in experiment
In toluene byproducts: H2O; (Ar or under vac.); mixed in toluene; heated to reflux; water removed byazeotropic distillation; after 4 h, solvent evapd. under reduced pressu re; sublimed at 110°C;
  • 10
  • [ 109-99-9 ]
  • tetraacetatodiruthenium chloride [ No CAS ]
  • [ 1996-23-2 ]
  • [ 1310-73-2 ]
  • [Na3(Ru2(tetrafluorocatecholato)4)]*2tetrahydrofuran*2H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% In tetrahydrofuran byproducts: NaOCOCH3, NaCl, H2O; (N2); stirring a suspn. of ruthenium complex, ligand, NaOH in THF for 1 d at room temp.; drying in vac., extn. with THF, slow diffusion of hexane; elem. anal.;
  • 11
  • [ 196083-18-8 ]
  • [ 1996-23-2 ]
  • [ 365458-38-4 ]
  • 12
  • [ 1996-23-2 ]
  • [ 1765-93-1 ]
  • [ 365458-34-0 ]
YieldReaction ConditionsOperation in experiment
In toluene byproducts: H2O; (Ar or under vac.); mixed in toluene; heated to reflux; water removed byazeotropic distillation; after 4 h, solvent evapd. under reduced pressu re; sublimed at 135°C;
  • 13
  • [ 1996-23-2 ]
  • [ 1353670-84-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: nitric acid / nitromethane / -30 °C 2: benzene / 8 h / Reflux
  • 14
  • [ 1996-23-2 ]
  • [ 1353670-86-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: nitric acid / nitromethane / -30 °C 2: benzene / 0.17 h / 20 °C
  • 15
  • [ 1996-23-2 ]
  • [ 1353670-90-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: nitric acid / nitromethane / -30 °C 2: chloroform-d1 / 0.03 h / 20 °C
  • 16
  • [ 1996-23-2 ]
  • [ 1353670-93-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: nitric acid / nitromethane / -30 °C 2: chloroform-d1 / 0 °C
  • 17
  • [ 1996-23-2 ]
  • [ 1353670-95-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: nitric acid / nitromethane / -30 °C 2: chloroform-d1 / 0 °C 3: chloroform-d1 / 0 - 20 °C
  • 18
  • [ 1996-23-2 ]
  • [ 1353671-02-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: nitric acid / nitromethane / -30 °C 2: chloroform / 1 h
  • 19
  • [ 1996-23-2 ]
  • [ 1423-12-7 ]
YieldReaction ConditionsOperation in experiment
With nitric acid In nitromethane at -30℃;
  • 20
  • [ 109-99-9 ]
  • [ 1423-12-7 ]
  • [ 1374518-12-3 ]
  • [ 1996-23-2 ]
YieldReaction ConditionsOperation in experiment
for 0.5h; Irradiation;
  • 21
  • [ 60-29-7 ]
  • [ 1423-12-7 ]
  • [ 1374518-16-7 ]
  • [ 1996-23-2 ]
YieldReaction ConditionsOperation in experiment
for 0.5h; Irradiation;
  • 22
  • C14H6Cl2F4N6O4 [ No CAS ]
  • [ 1996-23-2 ]
  • [ 1451257-93-4 ]
YieldReaction ConditionsOperation in experiment
1.36 g With potassium carbonate In water; acetone for 3h; Reflux; Inert atmosphere;
  • 23
  • C16H12Cl2F4N8O2 [ No CAS ]
  • [ 1996-23-2 ]
  • [ 1451257-94-5 ]
YieldReaction ConditionsOperation in experiment
0.181 g With caesium carbonate In water; acetone for 40h; Reflux;
  • 24
  • [ 3638-04-8 ]
  • [ 1996-23-2 ]
  • C14H6Cl2F4N6O4 [ No CAS ]
  • 25
  • [ 2401-64-1 ]
  • [ 1996-23-2 ]
  • C16H12Cl2F4N8O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In acetone at 30℃; for 8h; Inert atmosphere;
  • 26
  • [ 2401-64-1 ]
  • [ 1996-23-2 ]
  • [ 1451257-94-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: caesium carbonate / acetone / 8 h / 30 °C / Inert atmosphere 2: caesium carbonate / acetone; water / 40 h / Reflux
  • 27
  • C37H42N2O3Ru [ No CAS ]
  • [ 1996-23-2 ]
  • C37H38F4N2O3Ru [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In tetrahydrofuran at 22℃; for 0.5h; Inert atmosphere;
  • 28
  • [ 1996-23-2 ]
  • C36H63O3PRu [ No CAS ]
  • C34H45F4O3PRu [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane for 0.5h; Inert atmosphere; Synthesis of complexes 6d-e and 6k-l: [00575] Synthesis of complexes 6d-e and 6k-l: To a reddish-brown solution of lc (40.0 mg, 0.0590 mmol, 1.00 equiv.) in dichloromethane (0.5 mL) was added diol 2a or 2b (0.118 mmol, 2.00 equiv.). An immediate color change to dark green was observed. Analysis by 1H NMR indicates >98% conversion after 30 min. Complex 6d or 6e was isolated by precipitation with pentane (3 mL), filtration and washing the solid with pentane. Single crystals suitable for x- ray crystallography have been obtained through vapor diffusion from one of the following solvent combinations: dichloromethane and pentane or dichloromethane and diethyl ether (Figures 12 and 13). Complex 6d or 6e is converted to 6k or 61 using known methods.
  • 29
  • tetrachlorosilane [ No CAS ]
  • [ 1996-23-2 ]
  • bis(perfluorocatecholato)silane [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% In acetonitrile at 0 - 25℃; for 20h;
  • 30
  • [ 1996-23-2 ]
  • bis(perfluorocatecholato)silaneN'-diisopropylbenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetonitrile / 20 h / 0 - 25 °C 2: dichloromethane-d2; toluene / 0.17 h
  • 31
  • [ 1996-23-2 ]
  • C12F8O4Si*C6H15OP [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetonitrile / 20 h / 0 - 25 °C 2: dichloromethane-d2
  • 32
  • [ 484-11-7 ]
  • [ 1996-23-2 ]
  • C6H2F4O2*C14H12N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; aq. phosphate buffer for 0.166667h;
  • 33
  • chromium chloride hexahydrate [ No CAS ]
  • [ 1996-23-2 ]
  • [ 121-44-8 ]
  • (triethylammonium)3[Cr(perfluorocatecholato)3] [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In methanol for 12h; Inert atmosphere; Schlenk technique;
  • 34
  • [ 60-29-7 ]
  • [ 1996-23-2 ]
  • [ 7721-01-9 ]
  • C24H2F16O8Ta(1-)*2C4H10O*H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.23 g Stage #1: 3,4,5,6-tetrafluorobenzene-1,2-diol; tantalum pentachloride In dichloromethane at 90℃; for 2.41667h; Schlenk technique; Inert atmosphere; Stage #2: diethyl ether In dichloromethane for 0.5h; Schlenk technique; Cooling with ice; Inert atmosphere; Synthesis of H(Et2O)2[Ta(1,2-O2C6F4)2(1,2-O2H1C6F4)2] (IV). The reaction of 4 equivalents of tetrafluorocatechol with TaCI5 in a manner as described for the synthesis of the chlorinated analog (II I) affords the corresponding H(Et20)2[Ta(1 ,2-02C6F4)2(1 ,2-02H1C6F4)2] (IV). Thus, TaCI5 (0.09 g, 0.25 mmol) was stirred in anhydrous CH2CI2 (3 mL) and the white suspension was slowly heated to reflux. In another Schlenk flask, tetrafluorocatechol (0.19 g, 1 .05 mmol) was prepared in a warm anhydrous CH2CI2 (6 mL) solution and the clear colorless solution was added via cannula to the refluxing TaCI5 solution at 90°C to afford a light yellow-brown clear reaction mixture. After 25 min, a colorless precipitate was obtained. The reaction mixture was refluxed for 120 min and cooled to ambient temperature. Upon addition of Et20 (20 mL), a light brown clear solution formed. The solution was cooled in an ice bath to afford a small amount of a faint brown colored precipitate within 30 min. The reaction mixture was pumped down to dryness, washed with cold Et20 (2 mL) and dried in vacuo to give a faint brown colored oily residue. Yield = (0.23 g, 0.20 mmol, 77% based on TaCI5). NMR (400 MHz, CD2CI2, 25 °C): δ = 1 1 .3 (br, H(Et20)2, 4.00 (q, 3JHH = 6.1 Hz, 8H, CH2CH3), 1 .31 ppm (t, 3JHH = 6.7 Hz, 12H, CH2CH3). NMR (400 MHz, CD2CI2, -85°C) : δ = 16.82 (s, 1 H, H(Et20)2), 9.72 (s, 1 H, OH), 4.1 1 (q, 3JHH = 6.7 Hz, 8H, CH2CH3), 1 .44 (t, 3JHH = 7.0 Hz, 12H, CH2CH3). 13C{1H} NMR (75 MHz, CD2CI2, -85 °C): δ = 138.4 (s, Ar-C), 136.1 (s, Ar-C), 133.6 (s, Ar-C), 131.9 (s, Ar-C), 128.1 (s, Ar-C), 128.9 (d, 2JJaC= 12.4 Hz, Ar-C), 128.1 (s, Ar-C), 126.8 (s, Ar-C), 1 13.1 (s, Ar-C), 70.9 (s, OCH2CH3) , 13.8 (s, OCH2CH3). 19F{1H}NMR (282 MHz, CD2CI2, -85 °C): δ = 160.9-161.1 (dd, 2JCF = 9.5 Hz, 02C6F4), 165.3 (br, OzCeH^), 167.7-167.8 (dd, 2JCF = 9.5 Hz, 02C6F4), 170.7 (br, 02C6H1F4 ppm
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