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Cas Database |
| Name |
1,1,2,2,9,9,10,10-Octafluoro[2.2]paracyclophane |
EINECS | N/A |
| CAS No. | 3345-29-7 | Density | 1.47 g/cm3 |
| PSA | 0.00000 | LogP | 5.76760 |
| Solubility | N/A | Melting Point |
240-250°C |
| Formula | C16H8F8 | Boiling Point | 259.3 °C at 760 mmHg |
| Molecular Weight | 352.227 | Flash Point | 96 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,1,2,2,9,9,10,10-Octafluoro-p-cyclophane;1,1,2,2,9,9,10,10-Octafluoro[2.2]paracyclophane;Parylene AF 4 dimer;a-Perfluorodi-p-xylene;2,2,3,3,8,8,9,9-Octafluorotricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene; |
Article Data | 15 |
1,1,2,2,9,9,10,10-Octafluoro[2.2]paracyclophane Synthetic route
- 257863-40-4
4-iodo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| With phenylmagnesium bromide; palladium dichloride In tetrahydrofuran for 1h; Inert atmosphere; Reflux; | 98% |
- 257863-41-5
4-bromo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; zinc In N,N-dimethyl-formamide at 25℃; for 8h; | 96% |
- 257863-42-6
4-chloro-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
A
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; zinc In N,N-dimethyl-formamide at 80℃; for 8h; | A 94% B 3% |
- 680-15-9
2,2-difluoro-2-(fluorosulfonyl)acetate
- 257863-40-4
4-iodo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
A
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| With copper(I) bromide; palladium dichloride In N,N-dimethyl-formamide at 80℃; Reduction; trifluoromethylation; | A 3% B 84% |
- 100-58-3
phenylmagnesium bromide
- 257863-40-4
4-iodo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
A
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| With palladium dichloride In tetrahydrofuran Kumada Cross-Coupling; Inert atmosphere; Reflux; | A 8% B 83% |
- 257863-40-4
4-iodo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
A
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; copper In N,N-dimethyl-formamide at 80℃; for 8h; | A 11% B 74% |
| Stage #1: 4-iodo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane With palladium dichloride In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; Stage #2: With <2.2>paracyclophan-4-ylmagnesium bromide In tetrahydrofuran at 20℃; for 8h; Inert atmosphere; | A 60% B 30% |
- 257863-40-4
4-iodo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
A
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| palladium dichloride In tetrahydrofuran for 16h; Phenylation; reduction; Heating; | A 9% B 72% |
- 257863-37-9
4-amino-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
A
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
B
- 257863-41-5
4-bromo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| Stage #1: 4-amino-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane With sulfuric acid; sodium nitrite In water; acetic acid at 0℃; for 2h; Diazotization; Stage #2: With hydrogen bromide; copper(I) bromide In water; acetic acid at 70℃; for 1h; Substitution; Sandmeyer reaction; reduction; | A 6% B 66% |
- 257863-40-4
4-iodo-1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
A
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| With palladium dichloride In tetrahydrofuran for 2h; Kumada Cross-Coupling; Inert atmosphere; Reflux; | A 66% B 31% |
| With palladium dichloride In tetrahydrofuran; diethyl ether at 0℃; for 5h; Kumada Cross-Coupling; Inert atmosphere; | A 17 %Spectr. B 81 %Spectr. |
- 2629-68-7
1,4-bis-(difluorochloromethyl)-benzene
A
- 3345-29-7
1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane
| Conditions | Yield |
|---|---|
| With zinc In N,N-dimethyl acetamide at 100℃; for 4h; Substitution; | A 60.5% B 6% |
1,1,2,2,9,9,10,10-Octafluoro[2.2]paracyclophane Specification
The systematic name of 1,1,2,2,9,9,10,10-Octafluoro[2.2]paracyclophane is 2,2,3,3,8,8,9,9-octafluorotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene. With the CAS registry number 3345-29-7, it is also named as Tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene, 2,2,3,3,8,8,9,9,-octafluoro-. In addition, its molecular formula is C16H8F8 and molecular weight is 352.22.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 281.6; (6)ACD/BCF (pH 7.4): 281.6; (7)ACD/KOC (pH 5.5): 1972.65; (8)ACD/KOC (pH 7.4): 1972.65; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 68.91 cm3; (15)Molar Volume: 238.3 cm3; (16)Polarizability: 27.31×10-24cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 96 °C; (20)Enthalpy of Vaporization: 47.69 kJ/mol; (21)Boiling Point: 259.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0211 mmHg at 25 °C.
Preparation of 1,1,2,2,9,9,10,10-Octafluoro[2.2]paracyclophane: this chemical can be prepared by Difluoro-fluorosulfonyl-acetic acid methyl ester and 2,2,3,3,8,8,9,9-Octafluoro-5-iodo-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene.
This reaction needs Copper(I) bromide, Palladium dichloride and Dimethylformamide at temperature of 80 °C. The yield is 84 %.
Uses of 1,1,2,2,9,9,10,10-Octafluoro[2.2]paracyclophane: it can be used to produce 3,6-Bis(difluoromethylene)cyclohexa-1,4-diene.
This reaction will occur at temperature of 450 - 600 °C. The yield is 100 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: FC3(F)c1ccc(cc1)C(F)(F)C(F)(F)c2ccc(cc2)C3(F)F
(2)InChI: InChI=1/C16H8F8/c17-13(18)9-1-2-10(4-3-9)14(19,20)16(23,24)12-7-5-11(6-8-12)15(13,21)22/h1-8H
(3)InChIKey: KCKIWSAAWFKXMA-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C16H8F8/c17-13(18)9-1-2-10(4-3-9)14(19,20)16(23,24)12-7-5-11(6-8-12)15(13,21)22/h1-8H
(5)Std. InChIKey: KCKIWSAAWFKXMA-UHFFFAOYSA-N
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