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103346-16-3

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Basic Information
CAS No.: 103346-16-3
Name: 3-Iodobenzylguanidinium-sulfate
Article Data: 3
Molecular Structure:
Molecular Structure of 103346-16-3 (3-Iodobenzylguanidinium-sulfate)
Formula: C8H12IN3O4S
Molecular Weight: 373.171
Synonyms: N-(3-Iodobenzyl)guanidinium sulphate;
Melting Point: 166-167 °C
Boiling Point: 382.1 °C at 760 mmHg
Flash Point: 184.9 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 144.88000
LogP: 2.89320
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Specification

The systematic name of 3-Iodobenzylguanidinium-sulfate is (E)-amino[(3-iodobenzyl)iminio]methanaminium sulfate. With the CAS registry number 103346-16-3, it is also named as N-(3-Iodobenzyl)guanidinium sulphate. In addition, its molecular formula is C8H12IN3O4S and its molecular weight is 373.17.

The other characteristics of 3-Iodobenzylguanidinium-sulfate can be summarized as: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.33; (8)ACD/KOC (pH 7.4): 2.33; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.25 Å2; (13)Flash Point: 184.9 °C; (14)Melting Point: 166-167 °C; (15)Enthalpy of Vaporization: 63.04 kJ/mol; (16)Boiling Point: 382.1 °C at 760 mmHg; (17)Vapour Pressure: 4.85E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Ic1cc(ccc1)C/[NH+]=C(\N)[NH3+].[O-]S([O-])(=O)=O
(2)InChI: InChI=1/C8H10IN3.H2O4S/c9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
(3)InChIKey: NMHJRGCKGFRFAQ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H10IN3.H2O4S/c9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
(5)Std. InChIKey: NMHJRGCKGFRFAQ-UHFFFAOYSA-N