3-IODO-5-METHOXYANILINE

The Benzenamine, 3-iodo-5-methoxy-, with the CAS registry number of 62605-98-5, is also known as 3-Iodo-5-methoxybenzenamine. This chemical's molecular formula is C₇H₈INO and molecular weight is 249.046. What's more, its IUPAC name is 3-Iodo-5-methoxyaniline.

Physical properties about Benzenamine, 3-iodo-5-methoxy- are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 41; (6)ACD/BCF (pH 7.4): 41; (7)ACD/KOC (pH 5.5): 493; (8)ACD/KOC (pH 7.4): 495; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.25 Å²; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 50.074 cm³; (15)Molar Volume: 137.789 cm³; (16)Polarizability: 19.851×10^-24 cm³; (17)Surface Tension: 49.449 dyne/cm; (18)Density: 1.807 g/cm³; (19)Flash Point: 158.008 °C; (20)Enthalpy of Vaporization: 58.093 kJ/mol; (21)Boiling Point: 337.654 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation: this chemical is prepared by 3-Iodo-5-nitro-anisole at heating. This reaction needs reagents Fe₃(CO)₁₂ and Methanol. Meanwhile, it needs solvent Toluene. The reaction time is 3.5 hours. The yield is about 91 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3-Amino-5-methoxy-benzonitrile. This reaction needs reagent Tetrakis(triphenylphosphine) palladium(0) and solvent Dimethylformamide. Other condition of this reaction is reaction time of 2 hours at 80 °C. The yield is about 83 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Ic1cc(OC)cc(N)c1
(2) InChI: InChI=1/C7H8INO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3
(3) InChIKey: BVUBIWPMRYHPBW-UHFFFAOYAT