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[ CAS No. 45102-52-1 ] {[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 45102-52-1
Chemical Structure| 45102-52-1
Chemical Structure| 45102-52-1
Structure of 45102-52-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 45102-52-1 ]

CAS No. :45102-52-1 MDL No. :MFCD00042381
Formula : C7H8F4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RSVZYSKAPMBSMY-UHFFFAOYSA-N
M.W : 200.13 Pubchem ID :123515
Synonyms :

Calculated chemistry of [ 45102-52-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.82
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 2.04 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.42 mg/ml ; 0.00712 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.88 mg/ml ; 0.0094 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 45102-52-1 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:2924
Hazard Statements:H225-H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 45102-52-1 ]

* 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 [ 45102-52-1 ]

[ 45102-52-1 ] Synthesis Path-Downstream   1~25

  • 1
  • [ 79-41-4 ]
  • [ 76-37-9 ]
  • [ 45102-52-1 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; hydroquinone In benzene Heating;
  • 3
  • [ 45102-52-1 ]
  • [ 2764-83-2 ]
  • polymer, nitrogen content of copolymer 2.90 percent, [ν]=0.23 dl/g; monomers: 1-vinyl-1,2,4-triazole, 0.13; 1,1,ω-trihydrotetrafluoropropyl methacrylate, 0.87 [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% In N,N-dimethyl-formamide at 60℃; for 1.5h;
  • 4
  • [ 45102-52-1 ]
  • [ 2764-83-2 ]
  • polymer, nitrogen content of copolymer 3.62 percent, [ν]=0.28 dl/g; monomers: 1-vinyl-1,2,4-triazole, 0.16; 1,1,ω-trihydrotetrafluoropropyl methacrylate, 0.84 [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% In N,N-dimethyl-formamide at 60℃; for 1.5h;
  • 5
  • [ 45102-52-1 ]
  • [ 2764-83-2 ]
  • polymer, nitrogen content of copolymer 8.88 percent, [ν]=0.32 dl/g; monomers: 1-vinyl-1,2,4-triazole, 0.35; 1,1,ω-trihydrotetrafluoropropyl methacrylate, 0.65 [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% In N,N-dimethyl-formamide at 60℃; for 1.5h;
  • 6
  • [ 45102-52-1 ]
  • [ 2764-83-2 ]
  • polymer, nitrogen content of copolymer 11.08 percent, [ν]=0.35 dl/g; monomers: 1-vinyl-1,2,4-triazole, 0.43; 1,1,ω-trihydrotetrafluoropropyl methacrylate, 0.57 [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% In N,N-dimethyl-formamide at 60℃; for 1.5h;
  • 7
  • [ 45102-52-1 ]
  • [ 2764-83-2 ]
  • polymer, nitrogen content of copolymer 16.15 percent, [ν]=0.56 dl/g; monomers: 1-vinyl-1,2,4-triazole, 0.55; 1,1,ω-trihydrotetrafluoropropyl methacrylate, 0.45 [ No CAS ]
YieldReaction ConditionsOperation in experiment
37% In N,N-dimethyl-formamide at 60℃; for 1.5h;
  • 8
  • [ 45102-52-1 ]
  • [ 2764-83-2 ]
  • polymer, nitrogen content of copolymer 19.22 percent, [ν]=0.64 dl/g; monomers: 1-vinyl-1,2,4-triazole, 0.62; 1,1,ω-trihydrotetrafluoropropyl methacrylate, 0.38 [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% In N,N-dimethyl-formamide at 60℃; for 1.5h;
  • 9
  • [ 45102-52-1 ]
  • [ 2764-83-2 ]
  • polymer, nitrogen content of copolymer 23.95 percent, [ν]=0.72 dl/g; monomers: 1-vinyl-1,2,4-triazole, 0.71; 1,1,ω-trihydrotetrafluoropropyl methacrylate, 0.29 [ No CAS ]
YieldReaction ConditionsOperation in experiment
24% In N,N-dimethyl-formamide at 60℃; for 1.5h;
YieldReaction ConditionsOperation in experiment
With oxygen at 50℃;
  • 11
  • [ 97-90-5 ]
  • [ 45102-52-1 ]
  • polyethylene dimethacrylate - poly(2,2,3,3-tetrafluoropropyl methacrylate) copolymer, 95 percent:5 percent; monomer(s): ethylene dimethacrylate; 2,2,3,3-tetrafluoropropyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) In chlorobenzene at 60℃;
  • 12
  • [ 45102-52-1 ]
  • [ 80-62-6 ]
  • polymer; monomer(s): 1,1,3-trihydroperfluoropropyl methacrylate; methyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dilauryl peroxide at 65℃;
With dilauryl peroxide at 65℃;
  • 13
  • [ 45102-52-1 ]
  • [ 80-62-6 ]
  • polymer; monomer(s): 1,1,3-trihydroperfluoropropyl methacrylate, 9.1 mol percent; methyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dilauryl peroxide at 65℃;
  • 14
  • [ 45102-52-1 ]
  • [ 80-62-6 ]
  • polymer; monomer(s): 1,1,3-trihydroperfluoropropyl methacrylate, 16.6 mol percent; methyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dilauryl peroxide at 65℃;
  • 15
  • [ 45102-52-1 ]
  • [ 80-62-6 ]
  • polymer; monomer(s): 1,1,3-trihydroperfluoropropyl methacrylate, 33.3 mol percent; methyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dilauryl peroxide at 65℃;
  • 16
  • [ 45102-52-1 ]
  • [ 80-62-6 ]
  • polymer; monomer(s): 1,1,3-trihydroperfluoropropyl methacrylate, 50.0 mol percent; methyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dilauryl peroxide at 65℃;
  • 17
  • [ 45102-52-1 ]
  • [ 80-62-6 ]
  • polymer; monomer(s): 1,1,3-trihydroperfluoropropyl methacrylate, 66.7 mol percent; methyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dilauryl peroxide at 65℃;
  • 18
  • [ 45102-52-1 ]
  • [ 80-62-6 ]
  • polymer; monomer(s): 1,1,3-trihydroperfluoropropyl methacrylate, 83.3 mol percent; methyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dilauryl peroxide at 65℃;
  • 19
  • [ 86229-45-0 ]
  • [ 45102-52-1 ]
  • copolymer, cf = 41.2 mole % fraction of fluorinated tails; monomer(s) = 4-(N-methacryloylamino)phenyl methacrylate, 2,2,3,3-tetrafluoropropyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) In N,N-dimethyl-formamide at 80℃;
  • 20
  • [ 86229-45-0 ]
  • [ 45102-52-1 ]
  • copolymer, cf = 57 mole % fraction of fluorinated tails; monomer(s) = 4-(N-methacryloylamino)phenyl methacrylate, 2,2,3,3-tetrafluoropropyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) In N,N-dimethyl-formamide at 80℃;
  • 21
  • [ 86229-45-0 ]
  • [ 45102-52-1 ]
  • copolymer, cf = 70 mole % fraction of fluorinated tails; monomer(s) = 4-(N-methacryloylamino)phenyl methacrylate, 2,2,3,3-tetrafluoropropyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) In N,N-dimethyl-formamide at 80℃;
  • 22
  • [ 45102-52-1 ]
  • 2,3-Difluoro-2-methyl-propionic acid 2,2,3,3-tetrafluoro-propyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: bromine trichloride / CHCl3 2: 80 percent Turnov. / bromine trifluoride / 1,1,2-trichloro-1,2,2-trifluoro-ethane / 0.5 h / 20 °C
  • 23
  • [ 59178-93-7 ]
  • [ 45102-52-1 ]
  • 11-methacrylamidoundecanoic acid/2,2,3,3-tetrafluoropropyl methacrylate copolymer [ No CAS ]
YieldReaction ConditionsOperation in experiment
80.8% With 2,2'-azobis(isobutyronitrile) In methanol at 60℃; for 21h; 3-19 In 59.69 g of methanol were dissolved 18.47 g (68.60 mmol) of 11-methacrylamidoundecanoic acid (MAU), 1.53 g (7.62 mmol) of 2,2,3,3-tetrafluoropropyl methacrylate (Tokyo Chemical industry Co.), and 0.31 g (1.89 mmol) of azobisisobutyronitrile (Nacalai Tesque, Inc.). The solution was deaerated by bubbling nitrogen for 60 minutes. The container was covered with a septum, and the polymerization was conducted by heating at 60° C. for 20 hours. After the completion of the polymerization reaction, the reaction solution was dropwise added into a large excess of diethyl ether, and the resulting precipitate was collected by filtration under suction. After drying under reduced pressure, 16.15 g of random MAU/2,2,3,3-tetrafluoropropyl methacrylate copolymer (90/10) was obtained (yield: 80.8%). The weight average molecular weight was 220000.
  • 24
  • poly(2,2,3,3-tetrafluoropropyl methacrylate), Mn = 1.22E5, PDI = 1.8; monomer(s): 2,2,3,3-tetrafluoropropyl methacrylate [ No CAS ]
  • [ 45102-52-1 ]
  • poly(2,2,3,3-tetrafluoropropyl methacrylate), Mn = 3.30E6, PDI = 1.4; monomer(s): 2,2,3,3-tetrafluoropropyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) at 25℃; UV-irradiation;
  • 25
  • [ 45102-52-1 ]
  • poly(2,2,3,3-tetrafluoropropyl methacrylate), Mn = 1.22E5, PDI = 1.8; monomer(s): 2,2,3,3-tetrafluoropropyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1,1,ω-trihydrotetrafluoropropyl methacrylate With 2,2'-azobis(isobutyronitrile) at 70℃; Stage #2: at 25℃; UV-irradiation; Further stages.;
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