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[ CAS No. 76-04-0 ] {[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| 76-04-0
Chemical Structure| 76-04-0
Structure of 76-04-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 76-04-0 ]

CAS No. :76-04-0 MDL No. :MFCD00004176
Formula : C2HClF2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OAWAZQITIZDJRB-UHFFFAOYSA-N
M.W : 130.48 Pubchem ID :66154
Synonyms :

Calculated chemistry of [ 76-04-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 18.44
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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.64
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.31
Solubility : 6.43 mg/ml ; 0.0493 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 3.87 mg/ml ; 0.0297 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.44
Solubility : 47.4 mg/ml ; 0.363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 76-04-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 76-04-0 ]

* 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 [ 76-04-0 ]

[ 76-04-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 64-17-5 ]
  • [ 76-04-0 ]
  • [ 383-62-0 ]
YieldReaction ConditionsOperation in experiment
78.5% With toluene-4-sulfonic acid; In dichloromethane; at 20 - 33℃; for 38.5h;Heating / reflux; (VO 504. 3 G (3. 87MOL) CHLORDIFLUORESSIGSaURE UND 5. 0 G p-Toluolsulfonsaure werden in 775 ml Methylenchlorid gelost und bei Raumtemperatur innerhalb von 30min mit 311. 6 G (6. 76 MOL) Ethanol versetzt (Temperaturanstieg auf 33oC). Man ruhrt 38 h unter Ruckfluss am Wasserabscheider nach und kuhlt auf Raumtemperatur ab. Zur Aufarbeitung wascht man mit Wasser (200 ml), gesattigter Natriumhydrogencarbonatlosung (200 ml) und erneut mit Wasser (200 ml), trocknet uber Natriumsulfat, filtriert und destilliert das Losungsmittel ab. Anschliesend wird durch fraktionierte Destillation WEITER AUFGEREINIGT ;-- Man erhalt 488.9 g (98% ig, 78.5 % der Theorie) an Chlordifluoressigsaureethylester (Siedepunkt 94- 96oC).
  • 2
  • [ 75-69-4 ]
  • [ 383-62-0 ]
  • 1,1,3-trichloro-2-ethoxy-1,3,3-trifluoro-propan-2-ol [ No CAS ]
  • [ 56753-83-4 ]
  • [ 76-04-0 ]
  • 3
  • [ 383-62-0 ]
  • [ 381-73-7 ]
  • [ 454-31-9 ]
  • [ 76-04-0 ]
  • 4
  • [ 383-62-0 ]
  • [ 201230-82-2 ]
  • [ 76-04-0 ]
  • 5
  • [ 147460-41-1 ]
  • [ 76-04-0 ]
  • [ 954235-83-7 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In N,N-dimethyl-formamide; at 90.0℃; Compound 15 (80 g, 0.42 mol) was dissolved in DMF (800 mL), and sodium carbonate (266 g, 2.5 mol) wasadded. The temperature was increased to 90 C. Chlorodifluoroacetic acid (191 g, 1.46 mol) was added dropwise. Afterthe completion of addition, temperature was maintained at 90 C to react overnight. The reaction solution is cooled toroom temperature, poured slowly into ice water, and extracted twice with ethyl acetate. The organic phases were combined,washed once with saturated brine, dried over anhydrous sodium sulfate, and spin-dried to obtain 95 g of crudeproduct, which was used directly in the next reaction. 1H NMR (400 MHz, CDCl3): delta 7.62-7.58 (m, 1H), 7.04-7.01 (m,1H), 6.93-6.88 (m, 1H), 6.57 (t, J = 72.8 Hz, 1H); MS (ESI) (m/z): [M+H]+ 240.9.
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