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53279-79-1

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Basic Information
CAS No.: 53279-79-1
Name: 3,5-Diiodobenzyl alcohol
Article Data: 9
Molecular Structure:
Molecular Structure of 53279-79-1 (3,5-Diiodobenzyl alcohol)
Formula: C7H6I2O
Molecular Weight: 359.933
Synonyms: 3,5-Diiodobenzylalcohol;(3,5-Diiodophenyl)methanol;3,5-Diiodobenzyl alcohol;
Density: 2.442 g/cm3
Melting Point: 136.5-140 °C
Boiling Point: 384.545 °C at 760 mmHg
Flash Point: 186.366 °C
PSA: 20.23000
LogP: 2.38810
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Specification

The 3,5-Diiodobenzyl alcohol, with the CAS registry number 53279-79-1, has the systematic name of (3,5-diiodophenyl)methanol. And the molecular formula of the chemical is C7H6I2O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 60; (6)ACD/BCF (pH 7.4): 60; (7)ACD/KOC (pH 5.5): 651; (8)ACD/KOC (pH 7.4): 651; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.725; (14)Molar Refractivity: 58.518 cm3; (15)Molar Volume: 147.395 cm3; (16)Polarizability: 23.198×10-24cm3; (17)Surface Tension: 61.065 dyne/cm; (18)Density: 2.442 g/cm3; (19)Flash Point: 186.366 °C; (20)Enthalpy of Vaporization: 66.793 kJ/mol; (21)Boiling Point: 384.545 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic1cc(CO)cc(I)c1
(2)InChI: InChI=1/C7H6I2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
(3)InChIKey: PNXHCRVWLIQVGW-UHFFFAOYAZ