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[ CAS No. 6781-98-2 ] {[proInfo.proName]}

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Chemical Structure| 6781-98-2
Chemical Structure| 6781-98-2
Structure of 6781-98-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6781-98-2 ]

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Product Details of [ 6781-98-2 ]

CAS No. :6781-98-2 MDL No. :MFCD00000565
Formula : C8H9Cl Boiling Point : No data available
Linear Structure Formula :- InChI Key :VDXLAYAQGYCQEO-UHFFFAOYSA-N
M.W : 140.61 Pubchem ID :32885
Synonyms :

Calculated chemistry of [ 6781-98-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.38
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) : -4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.28
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 3.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.0752 mg/ml ; 0.000535 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.156 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0244 mg/ml ; 0.000174 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6781-98-2 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6781-98-2 ]

* 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 [ 6781-98-2 ]

[ 6781-98-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6781-98-2 ]
  • [ 365564-07-4 ]
  • 3',5'-dimethoxy-2,6-dimethylbiphenyl [ No CAS ]
  • 2
  • [ 6781-98-2 ]
  • [ 61563-28-8 ]
  • 3
  • [ 6781-98-2 ]
  • [ 13049-16-6 ]
  • 2-chloro-3-carboxybenzaldehyde [ No CAS ]
  • [ 61563-28-8 ]
  • [ 15068-35-6 ]
YieldReaction ConditionsOperation in experiment
With oxygen; potassium bromide; at 70 - 75℃; under 750.075 - 8250.83 Torr;Autoclave; 500mL stainless steel autoclave,Add 140g (1.0mol) of 2,6-dimethylchlorobenzene,Add 0.14g of cobalt acetylacetonate,Add 0.14g potassium bromide,After vacuum nitrogen replacement for 2 times,Adding the first oxygen to a pressure of 1.0 to 1.1 MPa,Warm the system to 70-75 C,Turn on the stirring reaction,When the pressure in the kettle is less than 0.1 MPa,Supplementing the second oxygen to a pressure of 1.0 to 1.1 MPa,Add a total of 3 parts of oxygen,A total of 80g (2.5mol) of oxygen was added.The reaction time is 5-6 hours.Sampling and testing products accounted for 50%,Raw materials account for 0%,The intermediate product 2-chloro-3-methylbenzaldehyde accounts for 10%.2,6-dicarboxychlorobenzene 25%,2-Chloro-3-carboxybenzaldehyde 10%.Cool down to room temperature,filter,Drain,The filter cake is dried,Get the target product,Weighing 104.6g,Purity 65.2%,The yield was 40%.
  • 4
  • [ 6781-98-2 ]
  • [ 61563-28-8 ]
  • [ 15068-35-6 ]
YieldReaction ConditionsOperation in experiment
95% With oxygen; potassium bromide; at 70 - 75℃; under 750.075 - 3750.38 Torr;Autoclave; 500mL stainless steel autoclave,Add 140g (1.0mol) of 2,6-dimethylchlorobenzene,Add 0.14g of cobalt acetylacetonate,Add 0.14g potassium bromide,After vacuum nitrogen replacement for 2 times,Adding the first oxygen to a pressure of 0.3 to 0.5 MPa,Warm the system to 70-75 C,Turn on the stirring reaction,When the pressure in the kettle is less than 0.1 MPa,Supplementing the second oxygen to a pressure of 0.3 to 0.5 MPa,Add a total of 4 parts of oxygen,A total of 64g (2.0mol) of oxygen was added.The reaction time is 5-6 hours.Sampling and testing products accounted for 20%,Raw materials account for 55%,The intermediate product 2-chloro-3-methylbenzaldehyde accounts for 20%.Cool down to room temperature,filter,Drain,The mother liquor is directly applied to the next batch (only 10% catalyst can be added).The filter cake is dried,Get the target product,Weighing 33.1g, purity 98.0%,The yield was 95% (calculated as the raw material consumed).
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