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[ CAS No. 320-41-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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 320-41-2
Chemical Structure| 320-41-2
Chemical Structure| 320-41-2
Structure of 320-41-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 320-41-2 ]

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Alternatived Products of [ 320-41-2 ]

Product Details of [ 320-41-2 ]

CAS No. :320-41-2 MDL No. :MFCD00060671
Formula : C8H3ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :GRNQHTXPUDZMGB-UHFFFAOYSA-N
M.W : 205.56 Pubchem ID :2773495
Synonyms :

Calculated chemistry of [ 320-41-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.17
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.0947 mg/ml ; 0.000461 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.114 mg/ml ; 0.000553 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0209 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 320-41-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P363-P302+P352-P304+P340-P305+P351+P338-P312-P330-P361-P405-P501 UN#:3276
Hazard Statements:H311-H319-H315-H302+H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 320-41-2 ]

* 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.

  • Upstream synthesis route of [ 320-41-2 ]
  • Downstream synthetic route of [ 320-41-2 ]

[ 320-41-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 623-03-0 ]
  • [ 76-05-1 ]
  • [ 1735-54-2 ]
  • [ 320-41-2 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 2
  • [ 23399-77-1 ]
  • [ 557-21-1 ]
  • [ 320-41-2 ]
YieldReaction ConditionsOperation in experiment
63% With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 80℃; Add 4-chloro-l-iodo-2-trifluromethylbenzene (1500 mg, 4.89 πunol), zinc cyanide (345 mg, 2.94 mmol), and tetrakis(triρhenylphosphine)ρalladium(0) (564 mg, 0.488 mmol) to anhydrous N,N-dimethylformamide (40 mL). Heat to 80 0C overnight. Cool to room temperature, dilute with toluene, wash with 2 N ammonium hydroxide (3x), saturated aqueous sodium chloride, dry, filter, concentrate to give a residue. Chromatograph the residue on silica gel eluting with hexanes/dichloromethane, to give 4- chloro-2-trifluoromethylbenzonitrile (630 mg, 63percent): 1H NMR (400 MHz, CDCl3) δ 7.81- 7.78 (m, 2H), 7.67 (dd, IH, J = 8.4, 2.4 Hz).
Reference: [1] Patent: WO2006/44454, 2006, A1, . Location in patent: Page/Page column 63
  • 3
  • [ 108-20-3 ]
  • [ 23399-77-1 ]
  • [ 320-41-2 ]
Reference: [1] Patent: US6107488, 2000, A,
  • 4
  • [ 623-03-0 ]
  • [ 76-05-1 ]
  • [ 1735-54-2 ]
  • [ 320-41-2 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 5
  • [ 320-41-2 ]
  • [ 654-70-6 ]
Reference:
  • 6
  • [ 320-41-2 ]
  • [ 320-43-4 ]
YieldReaction ConditionsOperation in experiment
87% at 100℃; Add 4-chloro-2-trifluoromethyl-benzonitrile to formic acid (96percent) (15 mL) and water (3 mL). Add nickel-aluminun alloy (1260 mg). Heat at 100 0C overnight. Dilute with ethyl acetate and filter through Celite.(R).. Extract the filtrate with 1 N sodium hydroxide and saturated aqueous sodium chloride, dry (sodium sulfate), filter, and concentrate to give 4-chloro-2-trifluoromethylbenzaldehyde (555 mg, 87percent): 1HNMR (400 MHz, MeOH-d4) δ 10.29 (m, IH), 8.10 (d, IH, J = 8.4 Hz), 7.91 (d, IH, J = 1.6 Hz)5 7.85 (dd, IH, J = 8.4, 1.6 Hz).
Reference: [1] Patent: WO2006/44454, 2006, A1, . Location in patent: Page/Page column 63
  • 7
  • [ 320-41-2 ]
  • [ 142994-09-0 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
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