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[ CAS No. 85070-47-9 ] {[proInfo.proName]}

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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 85070-47-9
Chemical Structure| 85070-47-9
Chemical Structure| 85070-47-9
Structure of 85070-47-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 85070-47-9 ]

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Product Citations

Product Details of [ 85070-47-9 ]

CAS No. :85070-47-9 MDL No. :MFCD00042503
Formula : C7H5BrClF Boiling Point : -
Linear Structure Formula :- InChI Key :HYILLTADABKYHO-UHFFFAOYSA-N
M.W : 223.47 Pubchem ID :522827
Synonyms :

Calculated chemistry of [ 85070-47-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.25
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0529 mg/ml ; 0.000237 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.293 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.0062 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 85070-47-9 ]

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:
GHS Pictogram:

Application In Synthesis of [ 85070-47-9 ]

* 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 [ 85070-47-9 ]

[ 85070-47-9 ] Synthesis Path-Downstream   1~3

  • 1
  • 1-(bromomethyl)-3-chloro-2-fluorobenzene [ No CAS ]
  • [ 50606-31-0 ]
  • [ 873697-71-3 ]
  • 2
  • 1-(bromomethyl)-3-chloro-2-fluorobenzene [ No CAS ]
  • [ 873697-71-3 ]
  • 3
  • [ 85070-47-9 ]
  • [ 697761-98-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: ethylene dibromide; chloro-trimethyl-silane; zinc / tetrahydrofuran / 4 h / 60 °C / Inert atmosphere 1.2: 1 h / 60 °C / Inert atmosphere 2.1: hydrogenchloride / methanol; water / 24 h 3.1: sodium hydroxide; water / methanol / 15 h / 20 °C
Multi-step reaction with 3 steps 1.1: ethylene dibromide; chloro-trimethyl-silane / tetrahydrofuran / 1 h / 60 °C / Inert atmosphere 1.2: 2 h / 60 °C / Inert atmosphere 2.1: bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 2.5 h / 60 °C / Inert atmosphere 3.1: hydrogenchloride / tetrahydrofuran; water / 25 °C / Inert atmosphere
Multi-step reaction with 4 steps 1.1: ethylene dibromide; chloro-trimethyl-silane / tetrahydrofuran / 1 h / 60 °C / Inert atmosphere 1.2: 2 h / 60 °C / Inert atmosphere 2.1: bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 5 h / 60 °C / Inert atmosphere 3.1: sodium hydroxide / methanol; water / 15 h / 20 °C 4.1: sodium hydroxide / methanol; water / 5 h / 20 °C
Multi-step reaction with 4 steps 1.1: ethylene dibromide; chloro-trimethyl-silane / tetrahydrofuran / 1 h / 60 °C / Inert atmosphere 1.2: 2 h / 60 °C / Inert atmosphere 2.1: bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere 3.1: hydrogenchloride / methanol; water / 24 h / 20 °C 4.1: sodium hydroxide / methanol; water / 5 h / 20 °C
Multi-step reaction with 4 steps 1.1: ethylene dibromide; chloro-trimethyl-silane / tetrahydrofuran / 1 h / 60 °C / Inert atmosphere 1.2: 2 h / 60 °C / Inert atmosphere 2.1: bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere 3.1: hydrogenchloride / methanol; water / 24 h / 20 °C 4.1: sodium hydroxide / methanol; water / 5 h / 20 °C
Multi-step reaction with 4 steps 1.1: ethylene dibromide; chloro-trimethyl-silane / tetrahydrofuran / 1 h / 60 °C / Inert atmosphere 1.2: 2 h / 60 °C / Inert atmosphere 2.1: bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere 3.1: hydrogenchloride / methanol; water / 24 h / 20 °C 4.1: sodium hydroxide / methanol; water / 5 h / 20 °C
Multi-step reaction with 4 steps 1.1: chloro-trimethyl-silane; ethylene dibromide; zinc / tetrahydrofuran / 1.5 h / 60 °C 2.1: bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1.5 h / 60 °C / Heating / reflux 3.1: sodium hydroxide; water / isopropyl alcohol / 1.5 h / 50 °C 3.2: 1 h / 60 °C 4.1: methanol; water / 17.5 h / Heating / reflux 4.2: 3 h / 0 - 20 °C
Multi-step reaction with 3 steps 1.1: chloro-trimethyl-silane; ethylene dibromide / tetrahydrofuran / 0.5 h / 60 - 65 °C 1.2: 1 - 3 h / 20 - 65 °C 2.1: tris-(dibenzylideneacetone)dipalladium(0); triphenylphosphine / tetrahydrofuran / 6 h / 20 - 55 °C 3.1: methanol / 20 - 24 h / 10 - 70 °C / Heating / reflux
Multi-step reaction with 3 steps 1.1: chloro-trimethyl-silane; ethylene dibromide / tetrahydrofuran / 0.5 h / 60 - 65 °C 1.2: 1 - 3 h / 20 - 65 °C 2.1: bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1.5 h / 60 °C 3.1: methanol; water / 24 h / Heating / reflux 3.2: 20 °C
Multi-step reaction with 4 steps 1.1: chloro-trimethyl-silane; ethylene dibromide / tetrahydrofuran / 0.5 h / 60 - 65 °C 1.2: 1 - 3 h / 20 - 65 °C 2.1: bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1.5 h / 60 °C 3.1: sodium hydroxide; water; isopropyl alcohol / 2 - 2.5 h / Heating / reflux 3.2: 2 h / 20 °C 4.1: methanol / 20 - 24 h / 10 - 70 °C / Heating / reflux

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