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80663-95-2

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Basic Information
CAS No.: 80663-95-2
Name: CAINDEXNAME:GUANIDINE,[(3-IODOPHENYL)METHYL]
Article Data: 7
Molecular Structure:
Molecular Structure of 80663-95-2 (CAINDEXNAME:GUANIDINE,[(3-IODOPHENYL)METHYL])
Formula: C8H10IN3
Molecular Weight: 275.092
Synonyms: Guanidine,[(3-iodophenyl)methyl]- (9CI);(3-Iodobenzyl)guanidine;m-Iodobenzylguanidine;meta-Iodobenzylguanidine;1-(3-Iodobenzyl)guanidine;
Density: 1.85 g/cm3
Boiling Point: 382.1 °C at 760 mmHg
Flash Point: 184.9 °C
Appearance: colourless to off-white solid
PSA: 206.78000
LogP: 5.35840
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Specification

The Guanidine, N-[(3-iodophenyl)methyl]-, with the CAS registry number 80663-95-2, is also known as 1-(3-Iodobenzyl)guanidine. This chemical's molecular formula is C8H10IN3 and molecular weight is 275.0896. What's more, its IUPAC name is 2-[(3-Iodophenyl)methyl]guanidine. In addition, it must be stored at 2-8 °C.

Physical properties about Guanidine, N-[(3-iodophenyl)methyl]- are: (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: 18.84 Å2; (13)Index of Refraction: 1.683; (14)Molar Refractivity: 56.39 cm3; (15)Molar Volume: 148.6 cm3; (16)Polarizability: 22.35×10-24 cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.85 g/cm3; (19)Flash Point: 184.9 °C; (20)Enthalpy of Vaporization: 63.04 kJ/mol; (21)Boiling Point: 382.1 °C at 760 mmHg; (22)Vapour Pressure: 4.85E-06 mmHg at 25 °C.

Preparation of Guanidine, N-[(3-iodophenyl)methyl]-: this chemical is prepared by reaction of Tetrabutylammonium; thiocyanate with 3-Iodo-benzylamine. The yield is about 40 %.

The Guanidine, N-[(3-iodophenyl)methyl]- can be obtained by reaction of Tetrabutylammonium; thiocyanate and 3-Iodo-benzylamine.

You can still convert the following datas into molecular structure:
(1) SMILES: Ic1cc(ccc1)C/N=C(\N)N
(2) InChI: InChI=1/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
(3) InChIKey: PDWUPXJEEYOOTR-UHFFFAOYAS