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3337-66-4

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Basic Information
CAS No.: 3337-66-4
Name: METHYL 3,5-DIIODO-4-HYDROXYBENZOATE
Article Data: 18
Molecular Structure:
Molecular Structure of 3337-66-4 (METHYL 3,5-DIIODO-4-HYDROXYBENZOATE)
Formula: C8H6I2O3
Molecular Weight: 403.943
Synonyms: 3,5-Diiodo-4-hydroxybenzoicacid methyl ester;Methyl 4-hydroxy-3,5-diiodobenzoate;
Density: 2.377 g/cm3
Melting Point: 167-168 °C
Boiling Point: 328.257 °C at 760 mmHg
Flash Point: 152.325 °C
PSA: 46.53000
LogP: 2.38800
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Specification

The Benzoic acid,4-hydroxy-3,5-diiodo-, methyl ester, with the CAS registry number 3337-66-4, is also known as 3,5-Diiodo-4-hydroxybenzoicacid methyl ester. This chemical's molecular formula is C8H6I2O3 and molecular weight is 403.94. What's more, its systematic name is Methyl 4-hydroxy-3,5-diiodobenzoate.

Physical properties of Benzoic acid,4-hydroxy-3,5-diiodo-, methyl ester are: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 262; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 1523; (8)ACD/KOC (pH 7.4): 39; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 65.721 cm3; (15)Molar Volume: 169.902 cm3; (16)Polarizability: 26.054×10-24 cm3; (17)Surface Tension: 62.835 dyne/cm; (18)Density: 2.377 g/cm3; (19)Flash Point: 152.325 °C; (20)Enthalpy of Vaporization: 59.329 kJ/mol; (21)Boiling Point: 328.257 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(cc(I)c1O)C(=O)OC
(2)InChI: InChI=1/C8H6I2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
(3)InChIKey: MBNGCRHTBSWFLS-UHFFFAOYSA-N