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[ CAS No. 2687-12-9 ] {[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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Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 2687-12-9
Chemical Structure| 2687-12-9
Structure of 2687-12-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2687-12-9 ]

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Product Details of [ 2687-12-9 ]

CAS No. :2687-12-9 MDL No. :MFCD00000986
Formula : C9H9Cl Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 152.62 Pubchem ID :-
Synonyms :
Chemical Name :3-Chloro-1-phenyl-1-propene

Calculated chemistry of [ 2687-12-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.14
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) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 3.47
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.112 mg/ml ; 0.000736 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.191 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0493 mg/ml ; 0.000323 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 2687-12-9 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P280-P284-P305+P351+P338-P310 UN#:2922
Hazard Statements:H302-H314-H330-H334 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2687-12-9 ]

* 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 [ 2687-12-9 ]

[ 2687-12-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 21252-69-7 ]
  • [ 2687-12-9 ]
  • 1-octyl-3-cinnamylimidazolium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In neat (no solvent); at 80℃; for 0.0833333h;Microwave irradiation; Green chemistry; General procedure: Briefly, a mixture of alkylimidazoles such as 1-methyl-1H-imidazole (MIM), 1-hexyl-1H-imidazole(HIM), <strong>[21252-69-7]1-octyl-1H-imidazole</strong> (OIM), and 1-decyl-1H-imidazole (DIM) (1 mmol), as well as cinnamylchloride (1 mmol) solvent-free were microwaved to 200 MW at 80 C for 5 min (optimumreaction condition). Reaction completion was marked by separation of dense IL. Products suchas 1-methyl-3-cinnamylimidazolium chloride [CMIM]Cl, 1-hexyl-3-cinnamylimidazolium chloride[CHIM]Cl, 1-octyl-3-cinnamylimidazolium chloride [COIM]Cl, and 1-decyl-3-cinnamylimidazolium chloride [CDIM]Cl were isolated by decanting toluene to remove any unreacted starting materialsand solvents. Subsequently, ILs were rinsed with diethyl ether (4 10 mL) separating afterward thislatter layer by decantation. In each case, ILs were finally dried under reduced pressure to get rid of thevolatile organic compounds.
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