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| CAS No.: | 849517-65-3 |
|---|---|
| Name: | 4-IODOBENZO[D][1,3]DIOXOLE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C7H5IO2 |
| Molecular Weight: | 248.02 |
| Synonyms: | 1,3-Benzodioxole, 4-iodo-; 4-Iodo-1,3-benzodioxole; 4-iodobenzo[d][1,3]dioxole |
| Density: | 2.022 g/cm3 |
| Boiling Point: | 261.601 °C at 760 mmHg |
| Flash Point: | 112.012 °C |
| PSA: | 18.46000 |
| LogP: | 2.01990 |
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- Total:19 Page 1 of 1 1
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Specification
4-Iodo-1,3-benzodioxole, with the CAS registry number 849517-65-3, is also named as 1,3-Benzodioxole, 4-iodo-. This chemical's molecular formula is C7H5IO2 and molecular weight is 248.01. What's more, its systematic name is 4-Iodo-1,3-benzodioxole.
Physical properties of 4-Iodo-1,3-benzodioxole are: (1)ACD/LogP: 3.075; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 127.87; (6)ACD/BCF (pH 7.4): 127.87; (7)ACD/KOC (pH 5.5): 1121.10; (8)ACD/KOC (pH 7.4): 1121.10; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 45.321 cm3; (15)Molar Volume: 122.684 cm3; (16)Polarizability: 17.967×10-24cm3; (17)Surface Tension: 57.8 dyne/cm; (18)Density: 2.022 g/cm3; (19)Flash Point: 112.012 °C; (20)Enthalpy of Vaporization: 47.92 kJ/mol; (21)Boiling Point: 261.601 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cccc2OCOc12
(2)Std. InChI: InChI=1S/C7H5IO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2
(3)Std. InChIKey: NEMFWXWQUHOSSH-UHFFFAOYSA-N