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| CAS No.: | 1948-39-6 |
|---|---|
| Name: | 4-Hydroxy-3,5-diiodophenylacetic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C8H6I2O3 |
| Molecular Weight: | 403.943 |
| Synonyms: | Aceticacid, (4-hydroxy-3,5-diiodophenyl)- (6CI,7CI,8CI);3,5-Diiodo-4-hydroxyphenylacetic acid;4-Hydroxy-3,5-diiodophenylacetic acid;a-(3,5-Diiodo-4-hydroxyphenyl)aceticacid; |
| EINECS: | 217-753-8 |
| Density: | 2.533 g/cm3 |
| Melting Point: | 217.5-219.5 °C(Solv: acetone (67-64-1); water (7732-18-5)) |
| Boiling Point: | 370.3 °C at 760 mmHg |
| Flash Point: | 177.8 °C |
| PSA: | 57.53000 |
| LogP: | 2.22850 |
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Specification
The 4-Hydroxy-3,5-diiodophenylacetic acid, with the CAS registry number 1948-39-6 and EINECS registry number 217-753-8, has the systematic name of (4-hydroxy-3,5-diiodophenyl)acetic acid. And the molecular formula of the chemical is C8H6I2O3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 2.59; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.751; (14)Molar Refractivity: 65.06 cm3; (15)Molar Volume: 159.4 cm3; (16)Polarizability: 25.79×10-24cm3; (17)Surface Tension: 76.7 dyne/cm; (18)Density: 2.533 g/cm3; (19)Flash Point: 177.8 °C; (20)Enthalpy of Vaporization: 65.11 kJ/mol; (21)Boiling Point: 370.3 °C at 760 mmHg; (22)Vapour Pressure: 3.87E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic1cc(cc(I)c1O)CC(=O)O
(2)InChI: InChI=1/C8H6I2O3/c9-5-1-4(3-7(11)12)2-6(10)8(5)13/h1-2,13H,3H2,(H,11,12)
(3)InChIKey: IGWIPEUDVOXYDO-UHFFFAOYAE