2-Iodo-4-nitroanisole

The CAS registry number of 2-Iodo-4-nitroanisole is 5399-03-1. The IUPAC name is 2-iodo-1-methoxy-4-nitrobenzene. In addition, the molecular formula is C₇H₆INO₃ and the molecular weight is 279.03. It is also called Benzene,2-iodo-1-methoxy-4-nitro-. What's more, it belongs to the classes of Aromatic Ethers; Anisoles, Alkyloxy Compounds Phenylacetates; Iodine Compounds; Nitro Compounds.

Physical properties of 2-Iodo-4-nitroanisole are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 141.91; (6)ACD/BCF (pH 7.4): 141.91; (7)ACD/KOC (pH 5.5): 1207.86; (8)ACD/KOC (pH 7.4): 1207.86; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 52.38 cm³; (15)Molar Volume: 147.3 cm³; (16)Polarizability: 20.76×10^-24cm³; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.893 g/cm³; (19)Flash Point: 161.4 °C; (20)Enthalpy of Vaporization: 56.39 kJ/mol; (21)Boiling Point: 343.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000141 mmHg at 25°C.

Preparation of 2-Iodo-4-nitroanisole: this chemical can be prepared by 1-methoxy-4-nitro-benzene. This reaction will need reagents I₂, NaIO₄ and H₂SO₄, and solvents acetic acid and acetic anhydride. The yield is about 68% at reaction temperature of 20 °C.

Uses of 2-Iodo-4-nitroanisole: it can be used to get 3-iodo-4-methoxy-phenylamine; hydrochloride. This reaction is a kind of reduction reaction. And it will need reagents iron and acetic acid, and solvents methanol and H₂O. The reaction time is 1 hour at reaction temperature of 40 °C. The yield is about 63%.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(ccc1OC)[N+]([O-])=O
(2)InChI: InChI=1/C7H6INO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
(3)InChIKey: KBQBNJHOTNIGDD-UHFFFAOYAQ