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[ CAS No. 2039-87-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 2039-87-4
Chemical Structure| 2039-87-4
Structure of 2039-87-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2039-87-4 ]

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Product Citations

Product Details of [ 2039-87-4 ]

CAS No. :2039-87-4 MDL No. :MFCD00000567
Formula : C8H7Cl Boiling Point : -
Linear Structure Formula :CH2CHC6H4(Cl) InChI Key :ISRGONDNXBCDBM-UHFFFAOYSA-N
M.W : 138.59 Pubchem ID :14906
Synonyms :

Calculated chemistry of [ 2039-87-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.54
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -4.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.27
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) : -3.25
Solubility : 0.078 mg/ml ; 0.000563 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.124 mg/ml ; 0.000895 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.0515 mg/ml ; 0.000372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 2039-87-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P201-P308+P313 UN#:1993
Hazard Statements:H225-H332-H350 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2039-87-4 ]

* 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 [ 2039-87-4 ]

[ 2039-87-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 943835-77-6 ]
  • [ 2039-87-4 ]
  • [ 1244036-22-3 ]
  • 2
  • [ 2039-87-4 ]
  • [ 1593-60-8 ]
  • [ 1377813-88-1 ]
  • 3
  • [ 2039-87-4 ]
  • [ 15754-51-5 ]
  • (2-(2-chlorophenyl)-2-hydroxyethyl)bis(4-methoxyphenyl)phosphine oxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With manganese triacetate; In methanol; at 30℃; for 1h; General procedure: To a stirring solution of alkene (1.0 mmol) and diphenylphosphine oxide (2.0 mmol) in MeOH (5 mL) at 30 C was added Mn(OAc)3 (2.0 mmol) in portions over 30 minutes. After the completion of reaction as indicated by TLC (about 30 minutes later), the mixture was cooled and the solvent was removed under vacuum. The pure product 3 was obtained by column chromatography on silica gel using petroleum ether/EtOAc/CH2Cl2 (4:1:1) as eluent.
  • 4
  • [ 108-86-1 ]
  • [ 2039-87-4 ]
  • [ 24892-81-7 ]
  • 1-chloro-2-styrylbenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With C58H52Cl4N2P4Pd2*C6H15N*H2O; potassium carbonate; In 1,4-dioxane; at 140℃; for 6h;Inert atmosphere; General procedure: Aryl halide (0.1 mmol), olefin (0.12 mmol), base (0.12 mmol), and the catalyst (0.01 mol %) in 1,4-dioxane (2 mL) were introduced into a 10 mL round bottom flask under argon atmosphere. The obtained reaction mixture was stirred at 80, 100, 110 and 140 C for 6 h separately. After cooling to room temperature, the solution was filtered and the solvent was removed under reduced pressure and purified by flash chromatography (n-hexane-EtOAc, 10:1). The product distribution was determined by GC using mesitylene as an internal.
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[ 2039-87-4 ]

Alkenyls

Chemical Structure| 1073-67-2

[ 1073-67-2 ]

1-Chloro-4-vinylbenzene

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