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| CAS No.: | 80196-04-9 |
|---|---|
| Name: | 1-Iodoethyl ethyl carbonate |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C5H9IO3 |
| Molecular Weight: | 244.03 |
| Synonyms: | 1-(Ethoxycarbonyloxy)ethyliodide;1-Iodoethyl ethyl carbonate;Ethyl 1-iodoethyl carbonate; |
| Density: | 1.741 g/cm3 |
| Boiling Point: | 190.4 °C at 760 mmHg |
| Flash Point: | 69 °C |
| PSA: | 35.53000 |
| LogP: | 1.94050 |
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Specification
The IUPAC name of 1-Iodoethyl ethyl carbonate is ethyl 1-iodoethyl carbonate. With the CAS registry number 80196-04-9, it is also named as Carbonic acid, ethyl1-iodoethyl ester. The product's molecular formula is C5H9IO3 and its molecular weight is 244.03.
The other characteristics of 1-Iodoethyl ethyl carbonate can be summarized as: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 22.12; (6)ACD/BCF (pH 7.4): 22.12; (7)ACD/KOC (pH 5.5): 319.31; (8)ACD/KOC (pH 7.4): 319.31; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 4; (12)Heavy Atom Count: 9; (13)Complexity: 94.2; (14)Polar Surface Area: 35.53 Å2; (15)Index of Refraction: 1.506; (16)Molar Refractivity: 41.66 cm3; (17)Molar Volume: 140.1 cm3; (18)Polarizability: 16.51×10-24cm3; (19)Surface Tension: 37.5 dyne/cm; (20)Density: 1.741 g/cm3; (21)Flash Point: 69 °C; (22)Enthalpy of Vaporization: 42.66 kJ/mol; (23)Boiling Point: 190.4 °C at 760 mmHg; (24)Vapour Pressure: 0.542 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
SMILES:IC(OC(=O)OCC)C
InChI:InChI=1/C5H9IO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3
InChIKey:BDHXJIRTSWHBPR-UHFFFAOYAW
Std. InChI:InChI=1S/C5H9IO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3
Std. InChIKey:BDHXJIRTSWHBPR-UHFFFAOYSA-N