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[ CAS No. 72537-17-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 72537-17-8
Chemical Structure| 72537-17-8
Structure of 72537-17-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 72537-17-8 ]

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Product Citations

Product Details of [ 72537-17-8 ]

CAS No. :72537-17-8 MDL No. :MFCD00191918
Formula : C6H2ClF4N Boiling Point : -
Linear Structure Formula :- InChI Key :GDSROTVTTLUHCO-UHFFFAOYSA-N
M.W : 199.53 Pubchem ID :1268075
Synonyms :

Calculated chemistry of [ 72537-17-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.21
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 4.47
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.143 mg/ml ; 0.000716 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.374 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0308 mg/ml ; 0.000155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 72537-17-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 72537-17-8 ]

* 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 [ 72537-17-8 ]

[ 72537-17-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 22300-52-3 ]
  • [ 72537-17-8 ]
  • [ 1192847-40-7 ]
  • 2
  • [ 67-56-1 ]
  • [ 72537-17-8 ]
  • [ 94050-90-5 ]
  • [ 72619-32-0 ]
  • 3
  • [ 110-80-5 ]
  • [ 72537-17-8 ]
  • [ 94050-90-5 ]
  • haloxyfop-etotyl [ No CAS ]
  • 4
  • [ 72537-17-8 ]
  • [ 94050-90-5 ]
  • [ 71-36-3 ]
  • [ 99320-80-6 ]
  • 5
  • [ 69045-83-6 ]
  • [ 72537-17-8 ]
YieldReaction ConditionsOperation in experiment
97.56% 1. In a 200 mL autoclave, add 23.0 g (0.1 mol) of 2,3,-dichloro-5-trichloromethylpyridine, place a lid on the kettle, and fill it with nitrogen for 1 hour at a pressure of 10.0 MPa for 5 hours to leak the reaction kettle. After confirming that the reactor is leak-free, the pressure in the kettle is vented.The reactor was then placed in an ice-salt bath and cooled when the temperature in the kettle fell below -5C.The kettle was charged with anhydrous HF 40.0 g (~2.0 mol), and the reaction system was heated to 180C with stirring, and the reaction was incubated for 12 hours.2. After the reaction is completed, cool down to 25C, exchange nitrogen in the reactor for half an hour (exchanged gas is passed into 10% aqueous sodium hydroxide for neutralization absorption), and hydraulically introduce the reaction into a 250 mL round bottom flask. ,70 g (~1.0 mol) of a 25% aqueous ammonia solution was added and reacted at 35C for 12 hours under normal pressure.3. After the reaction is complete, collect the oil layer and wash three times until neutral. Add 10g of anhydrous sodium sulfate to the oily liquid and dry it for 6h. Filter the solids out and then conduct vacuum distillation to collect the fraction with a boiling point of 50-55C/11mmHg.Obtained 16.0 g of 2-fluoro-3-chloro-5-trifluoromethylpyridine product.The content of 2-fluoro-3-chloro-5-trifluoromethylpyridine in the product was determined to be 99.95% (GC) and the yield was 97.56%.
With hydrogen fluoride; antimony pentafluoride; at 180℃; under 45004.5 Torr; for 24h;Large scale; The chlorinated <strong>[69045-83-6]2,3-dichloro-5-trichloromethylpyridine</strong> was put into a fluorination kettle (about 2300 kg).Injecting catalyst into the reaction fluorineAntimony pentafluoride 200kg,Add 1700kg of anhydrous hydrogen fluoride,The molar ratio of <strong>[69045-83-6]2,3-dichloro-5-trichloromethylpyridine</strong> to hydrogen fluoride is 1:10.Excessive hydrogen fluoride facilitates the reaction.Turn on the reactor and stir, heat up and keep at 180 C.The reaction was carried out at a pressure of 6 MPa for 24 hours, and the temperature was lowered to 60 C.Transfer the material to 3000L in advanceWater in the washing kettle,The material is washed twice and then neutralized to a pH of 7,The material is then layered into a rectification tank.The mixture was subjected to vacuum distillation to obtain 2-fluoro-3-chloro-5-trifluoromethylpyridine having a content of ?99%.
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