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[ CAS No. 138526-69-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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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| 138526-69-9
Chemical Structure| 138526-69-9
Structure of 138526-69-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 138526-69-9 ]

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Product Citations

Product Details of [ 138526-69-9 ]

CAS No. :138526-69-9 MDL No. :MFCD00070738
Formula : C6H2BrF3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HKJCELUUIFFSIN-UHFFFAOYSA-N
M.W : 210.98 Pubchem ID :611409
Synonyms :

Calculated chemistry of [ 138526-69-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.02
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : 2.1
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 4.13
Log Po/w (MLOGP) : 4.33
Log Po/w (SILICOS-IT) : 3.8
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0675 mg/ml ; 0.00032 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.436 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.017 mg/ml ; 0.0000805 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 138526-69-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P273-P202-P240-P210-P233-P201-P243-P241-P242-P264-P280-P370+P378-P391-P308+P313-P362+P364-P303+P361+P353-P332+P313-P305+P351+P338+P310-P403+P235-P405 UN#:1993
Hazard Statements:H315-H318-H351-H411-H226 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 138526-69-9 ]

* 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 [ 138526-69-9 ]

[ 138526-69-9 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 138526-69-9 ]
  • [ 91538-82-8 ]
  • 4'-(4-Ethyl-cyclohexyl)-3,4,5-trifluoro-biphenyl [ No CAS ]
  • 2
  • [ 17299-95-5 ]
  • [ 138526-69-9 ]
  • 3
  • [ 117923-32-7 ]
  • [ 138526-69-9 ]
  • 1-(trans-4-propylcyclohexyl)-2-[trans-4-(3,4,5-trifluorophenyl)cyclohexyl]ethane [ No CAS ]
YieldReaction ConditionsOperation in experiment
Using 4-[2-(trans-4-propylcyclohexyl)ethyl]cyclohexanone and 1-bromo-3,4,5-trifluorobenzene as starting raw materials, 1-(trans-4-propylcyclohexyl)-2-[trans-4-(3,4,5-trifluorophenyl)cyclohexyl]ethane was obtained in the same manner as in Example 1.
  • 4
  • [ 2591-86-8 ]
  • [ 138526-69-9 ]
  • [ 372519-10-3 ]
  • 5
  • [ 138526-69-9 ]
  • [ 827614-70-0 ]
  • 6
  • [ 3282-99-3 ]
  • [ 138526-69-9 ]
  • C30H24F6N2 [ No CAS ]
  • 8
  • [ 67-56-1 ]
  • [ 138526-69-9 ]
  • [ 104197-14-0 ]
YieldReaction ConditionsOperation in experiment
81% With lithium hydroxide; In dimethyl sulfoxide; at 100℃; for 24h; 3,4,5-trifluorobromobenzene(41.88,0.2111001), high purity KOH (9.68,0.4111001), methanol (88,0.25 mol 1), DMSO (200 mL) was added to the reactor and the reaction was stirred at 100 C for 24 hours. After the end of the reaction, add to the systemAnd diluted with 800 mL of cyclohexane and washed three times with 300 mL of saturated brine. The organic phase was separated and dried over anhydrous sodium sulfate,Filtered, evaporated to dryness, and then it was loaded onto a silica gel column to separate n-hexane: ethyl acetate = 9: 1 (volume ratio)Of the mixed solvent as an eluent until the product is present, the solution containing the product is collected by steaming and steaming to obtain 2,6-Difluoro-4-bromo-methoxybenzene in a yield of 81%.
  • 9
  • [ 33513-42-7 ]
  • [ 138526-69-9 ]
  • [ 372519-10-3 ]
YieldReaction ConditionsOperation in experiment
62% To a stirred mixture of 5-bromo-1, 2, 3-trifluorobenzene (2 g, 9.48 mmol) in THF (20 mL) was added LDA (2 M in THF, 5.7 mL, 11.37 mmol) at -65C for 30 minutes. Then DMF (1.1 mL, 14.22 mmol) was added to above solution. The reaction mixture was stirred at this temperature for 3 hours. Then the mixture was quenched with sat. NH 4Cl aq. (20 mL) and extracted with EtOAc (20 mL x 3). The combined organic layers were washed with brine (20 mL), dried over Na 2SO 4 and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to give 6-bromo-2, 3, 4-trifluorobenzaldehyde (1.4 g, yield 62%) as a yellow solid. LC-MS: 239, 241 (M+H) +.
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