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| CAS No.: | 28896-49-3 |
|---|---|
| Name: | 4-IODOPHENYL ETHER |
| Molecular Structure: | |
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| Formula: | C12H8I2O |
| Molecular Weight: | 422.004 |
| Synonyms: | Ether,bis(p-iodophenyl) (6CI,7CI,8CI);4,4'-Diiododiphenyl ether;4,4'-Diiodophenylether;Bis(4-iodophenyl)ether;Bis(p-iodophenyl) ether;NSC 45097;p,p'-Iododiphenyl ether; |
| Density: | 2.066 g/cm3 |
| Melting Point: | 43-45°C |
| Boiling Point: | 377.5 °C at 760 mmHg |
| Flash Point: | 182.1 °C |
| Hazard Symbols: | Xi |
| PSA: | 9.23000 |
| LogP: | 4.68810 |
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Specification
The Bis(4-iodophenyl) ether, with the CAS registry number of 28896-49-3, is also known as 1, 1'-Oxybis(4-iodobenzene). This chemical's molecular formula is C12H8I2O and molecular weight is 422.0003. What's more, its IUPAC name is 1-Iodo-4-(4-iodophenoxy)benzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.
Physical properties about Bis(4-iodophenyl) ether are: (1)ACD/LogP: 6.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.75; (4)ACD/LogD (pH 7.4): 6.75; (5)ACD/BCF (pH 5.5): 78799.85; (6)ACD/BCF (pH 7.4): 78799.85; (7)ACD/KOC (pH 5.5): 111304.59; (8)ACD/KOC (pH 7.4): 111304.59; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 78.5 cm3; (15)Molar Volume: 204.1 cm3; (16)Surface Tension: 52.5 dyne/cm; (17)Density: 2.066 g/cm3; (18)Flash Point: 182.1 °C; (19)Enthalpy of Vaporization: 60.08 kJ/mol; (20)Boiling Point: 377.5 °C at 760 mmHg; (21)Vapour Pressure: 1.46E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Ic2ccc(Oc1ccc(I)cc1)cc2
(2) InChI: InChI=1/C12H8I2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H
(3) InChIKey: VHEGXFQQYZIMMF-UHFFFAOYAT
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01804 |