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Cas Database |
| Name |
3,5-Bis(trifluoromethyl)iodobenzene |
EINECS | N/A |
| CAS No. | 328-73-4 | Density | 1.904 g/cm3 |
| PSA | 0.00000 | LogP | 4.32880 |
| Solubility | Slightly soluble in water. | Melting Point |
N/A |
| Formula | C8H3F6I | Boiling Point | 184 °C at 760 mmHg |
| Molecular Weight | 340.007 | Flash Point | 74.4 °C |
| Transport Information | N/A | Appearance | clear light pink to yellow liquid |
| Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Benzene,5-iodo-1,3-bis(trifluoromethyl)- (8CI);1,3-Bis(trifluoromethyl)-5-iodobenzene;1-Iodo-3,5-bis(trifluoromethyl)benzene;3,5-Bis(trifluoromethyl)iodobenzene;3,5-Bis(trifluoromethyl)phenyl iodide;5-Iodo-1,3-bis(trifluoromethyl)benzene; |
Article Data | 13 |
3,5-Bis(trifluoromethyl)iodobenzene Synthetic route
| Conditions | Yield |
|---|---|
| With sulfuric acid; iodine; fluorine In 1,1,2-Trichloro-1,2,2-trifluoroethane Ambient temperature; | 83% |
| Multi-step reaction with 3 steps 1: disulfuric acid; sulfuric acid; nitric acid 2: tin (II)-chloride; aqueous hydrochloric acid / Hydrogenation 3: aqueous hydrochloric acid; sodium nitrite; potassium iodide View Scheme | |
| Multi-step reaction with 2 steps 1: (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 4,4′-di-(tert-butyl)-2,2′-bipyridyl / tetrahydrofuran / 24 h / 80 °C / High pressure; Inert atmosphere 2: 1,10-Phenanthroline; copper(l) iodide; potassium iodide / methanol; water / 3 h / 80 °C / High pressure View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: 3,5-Bis-(trifluoromethyl)aniline With diiodomethane; sodium nitrite In dichloromethane; water at 23℃; for 0.0833333h; Stage #2: With acetic acid In dichloromethane; water at 23℃; for 1h; | 82% |
| With hydrogenchloride; potassium iodide; sodium nitrite | |
| (i) NaNO2, aq. HCl, (ii) CuI; Multistep reaction; | |
| Stage #1: 3,5-Bis-(trifluoromethyl)aniline With toluene-4-sulfonic acid In acetonitrile at 20℃; for 0.166667h; Stage #2: With potassium iodide; sodium nitrite In water; acetonitrile at 0 - 20℃; |
| Conditions | Yield |
|---|---|
| With iodine; sodium iodide In acetonitrile at 20℃; for 36h; Inert atmosphere; UV-irradiation; Green chemistry; | 76% |
- 402-31-3
1,3-bis(trifluoromethyl)benzene
A
- 454-92-2
3-(trifluoromethyl)benzoic acid
B
- 328-73-4
3,5-bis(trifluoromethyl)iodobenzene
| Conditions | Yield |
|---|---|
| With sulfuric acid; iodine for 7h; Ambient temperature; | A 8% B 70% |
- 402-31-3
1,3-bis(trifluoromethyl)benzene
A
- 28186-62-1
3-iodo-5-(trifluoromethyl)benzoic acid
B
- 328-73-4
3,5-bis(trifluoromethyl)iodobenzene
| Conditions | Yield |
|---|---|
| With sulfuric acid; iodine at 55℃; for 7h; | A 18% B 52% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: tin (II)-chloride; aqueous hydrochloric acid / Hydrogenation 2: aqueous hydrochloric acid; sodium nitrite; potassium iodide View Scheme |
| Conditions | Yield |
|---|---|
| With n-butyllithium; iodine In tetrahydrofuran; water |
- 69807-91-6
2-(3,5-bis-trifluoromethyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane
- 328-73-4
3,5-bis(trifluoromethyl)iodobenzene
| Conditions | Yield |
|---|---|
| With copper(l) iodide; 1,10-Phenanthroline; potassium iodide In methanol; water at 80℃; for 3h; High pressure; | 0.266 g |
- 328-73-4
3,5-bis(trifluoromethyl)iodobenzene
| Conditions | Yield |
|---|---|
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl; iron(II) acetate In 1,2-dichloro-ethane at 20℃; for 4h; Inert atmosphere; Sealed tube; |
- 126261-84-5
1-iodo-4-n-propylbenzene
- 785-56-8
3,5-bis(trifluoromethyl)phenyl carboxylic acid chloride
A
- 52710-27-7
4-propylbenzoyl chloride
B
- 328-73-4
3,5-bis(trifluoromethyl)iodobenzene
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In toluene at 100℃; for 12h; Time; |
3,5-Bis(trifluoromethyl)iodobenzene Specification
The 3,5-Bis(trifluoromethyl)iodobenzene with cas registry number of 328-73-4 belongs to the categories in Fluoro-contained Iodo series; Aromatic Hydrocarbons (substituted) & Derivatives; Miscellaneous; Aryl; C8; Halogenated Hydrocarbons. Both its systematic name and IUPAC name are the same which is called 1-iodo-3,5-bis(trifluoromethyl)benzene. This chemical is sensitive to light with appearance of clear light pink to yellow liquid. It is incompatible with strong oxidizing agents.
The physical properties about this chemical are: (1)ACD/LogP: 5.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.07; (4)ACD/LogD (pH 7.4): 5.07; (5)ACD/BCF (pH 5.5): 4224.81; (6)ACD/BCF (pH 7.4): 4224.81; (7)ACD/KOC (pH 5.5): 13707.13; (8)ACD/KOC (pH 7.4): 13707.13; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.462; (13)Molar Refractivity: 49.11 cm3; (14)Molar Volume: 178.5 cm3; (15)Surface Tension: 24.5 dyne/cm; (16)Density: 1.904 g/cm3; (17)Flash Point: 74.4 °C; (18)Enthalpy of Vaporization: 40.3 kJ/mol; (19)Boiling Point: 184 °C at 760 mmHg; (20)Vapour Pressure: 1.03 mmHg at 25°C ; (21)Refractive index: 1.463.
Preparation of 3,5-Bis(trifluoromethyl)iodobenzen: it can be made by 1,3-bis-trifluoromethyl-benzene with reagents F2, I2, 98percent aq. H2SO4 and solvent 1,1,2-trichloro-1,2,2-trifluoro-ethane at ambient temperature. The yield is about 83%.
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Uses of 3,5-Bis(trifluoromethyl)iodobenzene: this chemical can react with trifluoro-peroxyacetic acid to prepare other chemcial with solvent CH2Cl2 at temperature of -78 deg C up to RT. The yield is about 68%.
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When you are using this chemical, please be cautious about it as the following:
Wear suitable protective clothing, gloves and eye/face protection during you are using it for this chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, 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)c1cc(cc(I)c1)C(F)(F)F;
(2)InChI: InChI=1/C8H3F6I/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H;
(3)InChIKey: VDPIZIZDKPFXLI-UHFFFAOYAN
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