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| CAS No.: | 401-81-0 |
|---|---|
| Name: | 3-Iodobenzotrifluoride |
| Article Data: | 40 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4F3I |
| Molecular Weight: | 272.008 |
| Synonyms: | Toluene, a,a,a-trifluoro-m-iodo- (8CI);1-Iodo-3-(trifluoromethyl)benzene;1-Trifluoromethyl-3-iodobenzene;3-(Trifluoromethyl)iodobenzene;3-(Trifluoromethyl)phenyl iodide;3-Iodo(trifluoromethyl)benzene;3-Iodo-1-(trifluoromethyl)benzene;3-Iodo-a,a,a-trifluorotoluene;3-Trifluoromethyl-1-iodobenzene;NSC 88322;m-(Trifluoromethyl)iodobenzene;m-Iodobenzotrifluoride;a,a,a-Trifluoro-m-iodotoluene; |
| EINECS: | 206-934-7 |
| Density: | 1.875 g/cm3 |
| Melting Point: | -8 °C |
| Boiling Point: | 183.7 °C at 760 mmHg |
| Flash Point: | 70 °C |
| Solubility: | insoluble in water |
| Appearance: | Clear slightly yellow liquid |
| Hazard Symbols: |
 C,  Xi,  T
|
| Risk Codes: | 34-36/37/38 |
| Safety: | 26-27-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 0.00000 |
| LogP: | 3.31000 |
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Specification
The Benzene,1-iodo-3-(trifluoromethyl)-, with the CAS registry number 401-81-0, is also known as 3-Iodobenzotrifluoride. It belongs to the product categories of Fluoro-contained Iodo series; Fluorine Compounds; Iodine Compounds. Its EINECS number is 206-934-7. This chemical's molecular formula is C7H4F3I and formula weight is 272.01. What's more, its IUPAC name is 1-iodo-3-(trifluoromethyl)benzene.
Physical properties of Benzene,1-iodo-3-(trifluoromethyl)- are: (1)ACD/LogP: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 670.66; (4)ACD/KOC (pH 5.5): 3671.24; (5)Index of Refraction: 1.52; (6)Molar Refractivity: 44.13 cm3; (7)Molar Volume: 145 cm3; (8)Surface Tension: 30.2 dyne/cm; (9) Density: 1.875 g/cm3; (10)Flash Point: 70 °C; (11)Enthalpy of Vaporization: 40.27 kJ/mol; (12)Boiling Point: 183.7 °C at 760 mmHg; (13)Vapour Pressure: 1.04 mmHg at 25°C.
Preparation: this chemical can be prepared by trifluoromethyl-benzene at the ambient temperature. This reaction will need reagent I2, 10% F2-N2 and solvent H2SO4, 1,1,2-trichloro-1,2,2-trifluoro-ethane. The yield is about 83%.
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Uses of Benzene,1-iodo-3-(trifluoromethyl)-: it can be used to produce 3,4',5-trimethylbiphenyl ether at the temperature of 25°C. It will need reagent bis(dibenzylideneacetone)palladium(0), tris(o-furyl)phosphine and solvent tetrahydrofuran with the reaction time of 16 hours. The yield is about 85%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin and can cause burns. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, you should also wear suitable gloves and eye/face protection. You must take off immediately all contaminated clothing. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)I)C(F)(F)F
(2)InChI: InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
(3)InChIKey: IGISPMBUGPHLBY-UHFFFAOYSA-N