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[ CAS No. 1107-00-2 ] {[proInfo.proName]}

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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 1107-00-2
Chemical Structure| 1107-00-2
Chemical Structure| 1107-00-2
Structure of 1107-00-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1107-00-2 ]

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Product Details of [ 1107-00-2 ]

CAS No. :1107-00-2 MDL No. :MFCD00039143
Formula : C19H6F6O6 Boiling Point : -
Linear Structure Formula :- InChI Key :QHHKLPCQTTWFSS-UHFFFAOYSA-N
M.W : 444.24 Pubchem ID :70677
Synonyms :

Calculated chemistry of [ 1107-00-2 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.16
Num. rotatable bonds : 4
Num. H-bond acceptors : 12.0
Num. H-bond donors : 0.0
Molar Refractivity : 85.27
TPSA : 86.74 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 4.61
Log Po/w (WLOGP) : 6.24
Log Po/w (MLOGP) : 3.74
Log Po/w (SILICOS-IT) : 5.19
Consensus Log Po/w : 4.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.52
Solubility : 0.00134 mg/ml ; 0.00000301 mol/l
Class : Moderately soluble
Log S (Ali) : -6.16
Solubility : 0.00031 mg/ml ; 0.000000697 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.75
Solubility : 0.0000781 mg/ml ; 0.000000176 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.57

Safety of [ 1107-00-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302-H315-H318-H335-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1107-00-2 ]

* 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 [ 1107-00-2 ]
  • Downstream synthetic route of [ 1107-00-2 ]

[ 1107-00-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 108-24-7 ]
  • [ 65294-20-4 ]
  • [ 1107-00-2 ]
YieldReaction ConditionsOperation in experiment
79%
Stage #1: With pyridine; potassium permanganate In water at 100℃; for 3 h;
Stage #2: at 140℃; for 0.666667 h;
In a 2000 mL three-necked flask, a mixed solvent of 14.40 g of 4,4'-(hexafluoroisopropylidene)di-o-xylene and pyridine (200 mL) / water (100 mL) was added. After heating to 100 ° C, 38.0 g of potassium permanganate was added and reacted for 3 hours. After completion of the reaction, a small amount of ethanol was added dropwise to remove unreacted potassium permanganate. After the mixture was filtered, the filtrate was distilled off the pyridine, and then the pH was adjusted to 1. The water was evaporated to dryness, and 320 mL of acetone was added to dissolve the organic matter. The insoluble matter was filtered off and the filtrate evaporated to dryness to obtain hexafluorotric acid in 80percent yield. A mixture of 4.80 g of hexafluorotric acid and 8 mL of acetic anhydride, 8 mL of xylene was added to a 150 mL flask and reacted at 140 ° C for 40 minutes. After completion of the reaction, the crude product was cooled and filtered to obtain the crude product hexafluorodisulfate (6FDA), which was sublimed and dried to obtain a product having a purity of more than 99.5percent in a yield of 79percent.
Reference: [1] Patent: CN106349200, 2017, A, . Location in patent: Paragraph 0026; 0027; 0028; 0029; 0030; 0031; 0032-0038
  • 2
  • [ 3016-76-0 ]
  • [ 1107-00-2 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 5, p. 892 - 895
[2] Journal of Fluorine Chemistry, 2003, vol. 123, # 2, p. 221 - 225
[3] Patent: US2009/156834, 2009, A1, . Location in patent: Page/Page column 2-3
  • 3
  • [ 65294-20-4 ]
  • [ 1107-00-2 ]
Reference: [1] Journal of Fluorine Chemistry, 2003, vol. 123, # 2, p. 221 - 225
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