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[ CAS No. 77668-42-9 ] {[proInfo.proName]}

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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+
Chemical Structure| 77668-42-9
Chemical Structure| 77668-42-9
Structure of 77668-42-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77668-42-9 ]

CAS No. :77668-42-9 MDL No. :MFCD00792559
Formula : C8H3Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :FIBBFBXFASKAON-UHFFFAOYSA-N
M.W : 200.02 Pubchem ID :2735968
Synonyms :

Calculated chemistry of [ 77668-42-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.41
TPSA : 40.86 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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.146 mg/ml ; 0.000732 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.102 mg/ml ; 0.000508 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0429 mg/ml ; 0.000214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 77668-42-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P273-P270-P271-P264-P280-P391-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H300-H311+H331-H315-H319-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 77668-42-9 ]

* 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.

  • Upstream synthesis route of [ 77668-42-9 ]
  • Downstream synthetic route of [ 77668-42-9 ]

[ 77668-42-9 ] Synthesis Path-Upstream   1~9

  • 1
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YieldReaction ConditionsOperation in experiment
80% With copper(l) iodide In acetonitrile at 20℃; for 6 - 9 h; 1. Synthesis of 2,3-dichlorobenzoyl cyanide2,3-Dichlorobenzoyl chloride (20.0 g, 100 mmol) and copper(I) iodide (0.90 g, 4.7 mmol) were suspended in acetonitrile (50 mL) and stirred at room temperature until a yellow homogeneous solution formed. Solid sodium cyanide (5.15 g, 1 10 mmol) was charged within 5 to 8 hours. After complete addition the reaction mixture was stirred for one hour, monitoring completion of the reaction by HPLC. The formed inorganic salts (mainly NaCl) were filtered off and washed with acetonitrile (15 mL). The acetonitrile was distilled off at reduced pressure (about 150 mbar). Sodium metabisulfte (Na2S2Os, 0-4 g, 3 mmol) was added to remove traces of iodine. The product was finally isolated by vacuum distillation at 140 0C (jacket temperature), b.p. 115 °C (2 mbar).The isolated yield of 2,3-dichlorobenzoyl cyanide (m.p. 60 °C) was >80 percent with a purity of 100percent (according to analytical HPLC).
Reference: [1] Patent: WO2008/19798, 2008, A1, . Location in patent: Page/Page column 12
  • 2
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Reference: [1] Patent: WO2005/3104, 2005, A2, . Location in patent: Page 11
  • 3
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Reference: [1] Patent: US4649139, 1987, A,
[2] Organic Process Research and Development, 2017, vol. 21, # 11, p. 1815 - 1821
[3] Patent: CN106083753, 2016, A,
  • 4
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YieldReaction ConditionsOperation in experiment
94.2% at 160 - 165℃; for 7 h; Example 6: Synthesis of 2,3-dichlorobenzoyl cyanide; A reactor was loaded with 350.0 g of 2,3-dichlorobenzoyl chloride (1.67 moles) and 200.0 g of cuprous cyanide. The mixture was heated to 160-165 0C and stirred at this temperature for 7 hours. The mixture was cooled to 85 0C and 1200 ml of toluene was added to the mixture. The mixture was stirred for 1 hour at 60 0C, cooled to 15 0C and the inorganic salts were filtrated. The solvent toluene was distilled from the filtrate at 55 0C under reduced pressure. The crude product was crystallised from petroleum ether giving 323.3 g of 2,3-dichlorobenzoyl cyanide with an assay of 97.4 percent. Yield was 94.2 percent.
Reference: [1] Patent: WO2007/138075, 2007, A1, . Location in patent: Page/Page column 14
[2] Patent: EP1731503, 2006, A2, . Location in patent: Page/Page column 7
[3] Patent: US6639072, 2003, B1, . Location in patent: Page/Page column 8
  • 5
  • [ 2905-60-4 ]
  • [ 77668-42-9 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 11, p. 1815 - 1821
[2] Organic Process Research and Development, 2017, vol. 21, # 11, p. 1815 - 1821
[3] Patent: CN106083753, 2016, A, . Location in patent: Paragraph 0031
  • 6
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  • [ 252186-80-4 ]
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Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 11, p. 1815 - 1821
  • 7
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Reference: [1] Journal of Heterocyclic Chemistry, 2015, vol. 51, # 5, p. 1311 - 1321
  • 8
  • [ 2905-60-4 ]
  • [ 544-92-3 ]
  • [ 77668-42-9 ]
  • [ 252186-80-4 ]
Reference: [1] Patent: EP1731503, 2006, A2, . Location in patent: Page/Page column 5-6
  • 9
  • [ 2905-60-4 ]
  • [ 143-33-9 ]
  • [ 544-92-3 ]
  • [ 77668-42-9 ]
  • [ 252186-80-4 ]
Reference: [1] Patent: EP1731503, 2006, A2, . Location in patent: Page/Page column 6
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