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[ CAS No. 328-72-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 328-72-3
Chemical Structure| 328-72-3
Structure of 328-72-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 328-72-3 ]

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Product Details of [ 328-72-3 ]

CAS No. :328-72-3 MDL No. :MFCD01861848
Formula : C8H3ClF6 Boiling Point : -
Linear Structure Formula :- InChI Key :OXMBWPJFVUPOFO-UHFFFAOYSA-N
M.W : 248.55 Pubchem ID :2769405
Synonyms :

Calculated chemistry of [ 328-72-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.46
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 4.88
Log Po/w (WLOGP) : 6.68
Log Po/w (MLOGP) : 4.94
Log Po/w (SILICOS-IT) : 4.56
Consensus Log Po/w : 4.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.00597 mg/ml ; 0.000024 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00603 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.79
Solubility : 0.00401 mg/ml ; 0.0000161 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.57

Safety of [ 328-72-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 328-72-3 ]

* 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 [ 328-72-3 ]

[ 328-72-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 75-54-7 ]
  • [ 328-72-3 ]
  • [ 1579-63-1 ]
  • 2
  • [ 402-31-3 ]
  • [ 328-72-3 ]
YieldReaction ConditionsOperation in experiment
With chlorosulfonic acid; iodine; chlorine; EXAMPLE 3 STR6 130 parts of chlorosulfonic acid are introduced, at room temperature, into a reaction vessel, and 42.8 parts of 1,3-bis-(trifluoromethyl)-benzene and 2 parts of iodine are added. The suspension is cooled to 0 and 30 parts of chlorine are introduced in the course of 5 hours at 0 to 5. The suspension is then poured out onto ice and the organic phase is separated from the aqueous phase. The organic phase is washed neutral with ice-cold water and is dried over calcined sodium sulfate. 38 parts of 5-chloro-1,3-bis-(trifluoromethyl)-benzene, of boiling point 111 to 112, are obtained. Analysis for chlorine - calculated: 14.28%, found: 14.02%. Analysis for fluorine - calculated: 45.8%, found: 45.4%.
  • 3
  • [ 328-72-3 ]
  • [ 124-41-4 ]
  • [ 349-60-0 ]
  • 4
  • [ 328-72-3 ]
  • [ 368-67-2 ]
YieldReaction ConditionsOperation in experiment
92% With trichloroisocyanuric acid; bromine; In tetrachloromethane; at -10 - 100℃; for 18h;Photolysis; General procedure: Round bottom flask equipped with Dimroth condenser (chilled to -10 C) was charged with arenecarboxylic acid (1.8 mmol), chloroisocyanurate, brominating agent and solvent (8 mL). The mixture was magnetically stirred and heated in an oil bath under 3 W LED warm-white lamp irradiation (LL) or under fluorescent room light irradiation (FL). The cooled reaction mixture was filtered through a short silica gel pad, washed with 1 M aq Na2SO3, dried over Na2SO4, filtered and the solvent was removed by distillation. In case of volatile product the yield was determined by gas chromatography (GC) with internal standard. The results are presented in Table 7
  • 10
  • [ 328-72-3 ]
  • [ 27126-93-8 ]
YieldReaction ConditionsOperation in experiment
65% Example 8 As Example 3, but 24.9 g of <strong>[328-72-3]3,5-(bistrifluoromethyl)chlorobenzene</strong> were reacted. 15.5 g of 3,5-(bistrifluoromethyl)benzonitrile were isolated as a colorless liquid (65% of theory).
In butanone; STR7 Preparation of 3,5-bis-(trifluoromethyl)-benzonitrile By the method of Example 3, 124 g of 1-chloro-3,5-bis-(trifluoromethyl)-benzene in 120 ml of ethyl methyl ketone gave 61.4 g (51.2% of theory) of 3,5-bis-(trifluoromethyl)-benzonitrile (b.p.45 mbar: 88 C.). After 20 hours, the conversion was approximately 60%. 4.5% of coupling products had formed.
  • 11
  • [ 328-72-3 ]
  • [ 32673-25-9 ]
  • [ 19293-63-1 ]
  • [ 107-13-1 ]
  • [ 1027717-63-0 ]
YieldReaction ConditionsOperation in experiment
69% With NBu4Br;palladium diacetate; In ISOPROPYLAMIDE; water; Example 16 Synthesis of 3,5-bis(trifluoromethyl)cinnamonitrile 0.382 g (7.2 mmol) of acrylonitrile, 38.7 mg (120 mumol) of NBu4Br, 6.7 mg (30 mumol) of palladium acetate and 26.7 mg (120 mumol) of phenyldi(t-butyl)phosphine are weighed into a Schlenk vessel. 1.49 g (6 mmol) of <strong>[328-72-3]3,5-bis(trifluoromethyl)chlorobenzene</strong> and 1.53 ml (7.2 mmol) of dicyclohexylmethylamine and also 3.5 ml of dimethylacetamide are then added. The Schlenk vessel is placed in a heating bath at 130 C. and the contents are stirred. After 4 hours, the contents are poured into 30 ml of water and the product is extracted by shaking with t-butyl methyl ether. After drying the organic phase over MgSO4, the solvent is removed under reduced pressure and the product is isolated. Orange oil, yield: 69%.
  • 12
  • [ 328-72-3 ]
  • [ 32673-25-9 ]
  • [ 19293-63-1 ]
  • [ 79-06-1 ]
  • 3,5-bis(trifluoromethyl)cinnamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With NBu4Br;palladium diacetate; In ISOPROPYLAMIDE; water; Example 9 Synthesis of 3,5-bis(trifluoromethyl)cinnamide (Method I) 0.512 g (7.2 mumol) of acrylamide, 38.7 mg (120 mumol) of NBu4Br, 6.7 mg (30 mumol) of palladium acetate and 26.7 mg (120 mumol) of phenyldi(t-butyl)phosphine are weighed into a Schlenk vessel. 1.49 g (6 mmol) of <strong>[328-72-3]3,5-bis(trifluoromethyl)chlorobenzene</strong> and 1.53 ml (7.2 mmol) of dicyclohexylmethylamine and also 3.5 ml of dimethylacetamide are then added. The Schlenk vessel is placed in a heating bath at 130 C. and the contents are stirred. After 4 hours, the contents are poured into 30 ml of water, the solid product is filtered off with suction and washed with about 50 ml of water. Light-grey solid, yield after drying: 1.63 g (96% of theory).
With NBu4Br;palladium diacetate; In ISOPROPYLAMIDE; Example 10 Synthesis of 3,5-bis(trifluoromethyl)cinnamide (Method II) 0.181 g (2.55 mmol) of acrylamide, 9.7 mg (30 mumol) of NBu4Br, 0.675 mg (3 mumol) of palladium acetate and 2.67 mg (12 mumol) of phenyldi(t-butyl)phosphine are weighed into a Schlenk vessel. 0.542 g (3 mmol) of <strong>[328-72-3]3,5-bis(trifluoromethyl)chlorobenzene</strong> and 0.637 ml (3 mmol) of dicyclohexylmethylamine and also 2.5 ml of dimethylacetamide are then added. The Schlenk vessel is placed in a heating bath at 130 C. and the contents are stirred. After 3 hours, the yield is determined by means of HPLC: 99% (TON=723, TOF=241/h).
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