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| CAS No.: | 802-93-7 |
|---|---|
| Name: | 1,3-BIS(2-HYDROXYHEXAFLUOROISOPROPYL)BENZENE |
| Article Data: | 6 |
| Molecular Structure: | |
|
|
|
| Formula: | C12H6F12O2 |
| Molecular Weight: | 410.159 |
| Synonyms: | 1,3-Benzenedimethanol,α,α,α',α'-tetrakis(trifluoromethyl)-(9CI);m-Xylene-α,α'-diol, α,α,α',α'-tetrakis(trifluoromethyl)-(7CI,8CI);1,3-Bis(2-hydroxyhexafluoro-2-propyl)benzene;1,3-Bis(2-hydroxyhexafluoroisopropyl)benzene;1,3-Bis(hexafluoro-2-hydroxy-2-propyl)benzene; |
| EINECS: | 212-354-5 |
| Density: | 1.638 g/cm3 |
| Melting Point: | 9-10 °C |
| Boiling Point: | 303.9 °C at 760 mmHg |
| Flash Point: | 97.2 °C |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 40.46000 |
| LogP: | 4.31100 |
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- 90221-55-92-bromo-5-methylbenzaldehyde
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 684-16-2
Hexafluoroacetone
- 71-43-2
benzene
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
| Conditions | Yield |
|---|---|
| With aluminium trichloride at 50 - 54℃; for 6h; | 86% |
| With aluminum (III) chloride at 51℃; Friedel-Crafts Acylation; Inert atmosphere; | 70% |
- 684-16-2
Hexafluoroacetone
- 71-43-2
benzene
A
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
B
- 718-64-9
1,1,1,3,3,3-hexafluoro-2-phenylisopropyl alcohol
C
- 1992-15-0
1,1,1,3,3,3-hexafluoro-2-[4-(2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl)-phenyl]-propan-2-ol
| Conditions | Yield |
|---|---|
| With aluminium trichloride at 50 - 54℃; for 5h; | A 54% B 20% C 6% |
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
- 53173-72-1
5-Iodo-α,α,α',α'-tetrakis(trifluoromethyl)-1,3-benzenedimethanol
| Conditions | Yield |
|---|---|
| With sulfuric acid; iodine for 7h; Ambient temperature; | 89% |
| With sulfuric acid; sulfur trioxide; iodine at 70 - 72℃; for 2h; | 77% |
| With fuming sulphuric acid; iodine at 70℃; for 2h; | 70% |
- 66-27-3
Methyl methanesulfonate
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
- 53896-18-7
1,3-bis<1-methoxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl>benzene
| Conditions | Yield |
|---|---|
| Stage #1: 1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene With sodium hydride In N,N-dimethyl-formamide at -20 - -10℃; Stage #2: Methyl methanesulfonate In N,N-dimethyl-formamide at 20℃; for 12h; | 81% |
- 1651-41-8
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-1-ol
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
| Conditions | Yield |
|---|---|
| With triphenylphosphine; diethylazodicarboxylate In various solvent(s) at 20℃; for 1h; | 61% |
| Conditions | Yield |
|---|---|
| at 120 - 125℃; for 5h; | 43% |
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
A
- 53173-72-1
5-Iodo-α,α,α',α'-tetrakis(trifluoromethyl)-1,3-benzenedimethanol
| Conditions | Yield |
|---|---|
| With sulfur trioxide; iodine In sulfuric acid |
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
- 6226-25-1
2,2,2-trifluoroethyl trifluoromethanesulphonate
| Conditions | Yield |
|---|---|
| Stage #1: 1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene With sodium hydride In N,N-dimethyl-formamide at -20 - -10℃; Stage #2: 2,2,2-trifluoroethyl trifluoromethanesulphonate In N,N-dimethyl-formamide at 60℃; for 6h; |
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 77 percent / H2SO4, SO3, I2 / 2 h / 70 - 72 °C 2: 3.8 g / Cu, 2-iodoheptafluoropropane / 10 h / 135 - 140 °C View Scheme |
- 802-93-7
1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 77 percent / H2SO4, SO3, I2 / 2 h / 70 - 72 °C 2: 87 percent / Cu / 135 - 140 °C View Scheme |
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Specification
The 1,3-Benzenedimethanol, α1,α1,α3,α3-tetrakis(trifluoromethyl)-, with the CAS registry number 802-93-7, is also known as 2,2'-Benzene-1,3-diylbis(1,1,1,3,3,3-hexafluoropropan-2-ol). It belongs to the product categories of Fluorenes, etc. (reagent for high-performance polymer research); Functional Materials; Reagent for High-Performance Polymer Research; Organic Building Blocks; Oxygen Compounds; Polyols. Its EINECS registry number is 212-354-5. This chemical's molecular formula is C12H6F12O2 and molecular weight is 410.16. What's more, its IUPAC name is called 1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol. It is clear colorless to slightly yellow liquid.
Physical properties about 1,3-Benzenedimethanol, α1,α1,α3,α3-tetrakis(trifluoromethyl)- are: (1)ACD/LogP: 5.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.35; (4)ACD/LogD (pH 7.4): 5.32; (5)ACD/BCF (pH 5.5): 6831.43; (6)ACD/BCF (pH 7.4): 6435.87; (7)ACD/KOC (pH 5.5): 19330.3; (8)ACD/KOC (pH 7.4): 18211.05; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.384; (14)Molar Refractivity: 58.65 cm3; (15)Molar Volume: 250.3 cm3; (16)Surface Tension: 23.5 dyne/cm; (17)Density: 1.638 g/cm3; (18)Flash Point: 97.2 °C; (19)Enthalpy of Vaporization: 57.46 kJ/mol; (20)Boiling Point: 303.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000398 mmHg at 25 °C; (22)Melting Point: 9-10 °C.
Preparation of 1,3-Benzenedimethanol, α1,α1,α3,α3-tetrakis(trifluoromethyl)-: this chemical can be prepared by 1,1,1,3,3,3-Hexafluoro-propan-2-one with Benzene. This reaction needs reagent AlCl3 at temperature of 50-54 °C. The reaction time is 6 hours. The yield is 86 %.
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Uses of 1,3-Benzenedimethanol, α1,α1,α3,α3-tetrakis(trifluoromethyl)-: it is used to produce other chemicals. For example, it is used to produce 1,1,1,3,3,3-Hexafluoro-2-[3-iodo-5-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phenyl]-propan-2-ol. The reaction occurs with reagents H2SO4, SO3, I2 at temperature of 70-72 °C for 2 hours. The yield is 77 %.
![1,3-Benzenedimethanol, α1,α1,α3,α3-tetrakis(trifluoromethyl)- is used to produce 1,1,1,3,3,3-Hexafluoro-2-[3-iodo-5-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phenyl]-propan-2-ol.](/UserFilesUpload/Uses of 1,3-Benzenedimethanol, α1,α1,α3,α3-tetrakis(trifluoromethyl)-.jpg)
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It may destroy living tissue on contact. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)C(O)(c1cccc(c1)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
(2) InChI: InChI=1/C12H6F12O2/c13-9(14,15)7(25,10(16,17)18)5-2-1-3-6(4-5)8(26,11(19,20)21)12(22,23)24/h1-4,25-26H
(3) InChIKey: PGUIOHNOYADLMU-UHFFFAOYAW