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| CAS No.: | 50597-88-1 |
|---|---|
| Name: | 3-IODO-4-METHOXYTOLUENE |
| Article Data: | 39 |
| Molecular Structure: | |
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| Formula: | C8H9IO |
| Molecular Weight: | 248.063 |
| Synonyms: | 1-Iodo-2-methoxy-5-methylbenzene;2-Iodo-1-methoxy-4-methylbenzene;2-Iodo-4-methylanisole;3-Iodo-4-methoxytoluene;4-Methyl-2-iodoanisole; |
| Density: | 1.634 g/cm3 |
| Melting Point: | 28-30°C |
| Boiling Point: | 257.6 °C at 760 mmHg |
| Flash Point: | 109.6 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 9.23000 |
| LogP: | 2.60820 |
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- Total:30 Page 1 of 1 1
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Specification
The Benzene,2-iodo-1-methoxy-4-methyl-, with the CAS registry number 50597-88-1, has the systematic name of 2-iodo-1-methoxy-4-methylbenzene. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H9IO.
The characteristics of Benzene,2-iodo-1-methoxy-4-methyl- are as followings: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 408.19; (6)ACD/BCF (pH 7.4): 408.19; (7)ACD/KOC (pH 5.5): 2573.13; (8)ACD/KOC (pH 7.4): 2573.13; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 50.66 cm3; (15)Molar Volume: 151.7 cm3; (16)Polarizability: 20.08×10-24cm3; (17)Surface Tension: 38.1 dyne/cm; (18)Density: 1.634 g/cm3; (19)Flash Point: 109.6 °C; (20)Enthalpy of Vaporization: 47.52 kJ/mol; (21)Boiling Point: 257.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0232 mmHg at 25°C.
Uses of Benzene,2-iodo-1-methoxy-4-methyl-: It can react with 4-methyl-phenol to produce 4-methoxy-3-p-tolyloxy-toluene. This reaction will need reagent NaH and CuBr, and the menstruum pyridine. The reaction time is 20 hours with temperature of 125°C, and the yield is about 44%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic1cc(ccc1OC)C
(2)InChI: InChI=1/C8H9IO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
(3)InChIKey: OASGOCIPNQWXLR-UHFFFAOYAS