Benzene,1-iodo-2,4-dinitro- (709-49-9)

The 2,4-Dinitroiodobenzene, with cas registry number 709-49-9, belongs to the following product categories: (1)API intermediates; (2)Nitro Compounds; (3)Nitrogen Compounds; (4)Organic Building Blocks. Its systematic name and its IUPAC name are the same, which is 1-iodo-2,4-dinitrobenzene.

Physical properties about this chemical are: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.52; (6)ACD/BCF (pH 7.4): 40.52; (7)ACD/KOC (pH 5.5): 492.51; (8)ACD/KOC (pH 7.4): 492.51; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.64 Å²; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 52.25 cm³; (15)Molar Volume: 135.1 cm³; (16)Polarizability: 20.71×10^-24cm³; (17)Surface Tension: 72 dyne/cm; (18)Enthalpy of Vaporization: 57.3 kJ/mol; (19)Vapour Pressure: 8.11E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-chloro-2,4-dinitro-benzene. This reaction will need reagent NaI, N.N-dimethyl-formamide.

Uses of 2,4-Dinitroiodobenzene: it can be used to produce 2,4-Dinitro-1-trifluoromethylbenzene. This reaction will need reagent Cu, anhyd. N-methylpyrrolidine.  The yield is about 71%.

R42/43:May cause sensitization by inhalation and skin contact. S22:Do not breathe dust. S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S37:Wear suitable gloves.

When you are using this chemical, please be cautious about it as the following:
The 2,4-Dinitroiodobenzene may cause sensitization by inhalation and skin contact. When use it, wear suitable gloves and do not breathe dust. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1I)[N+]([O-])=O
(2)InChI: InChI=1/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
(3)InChIKey: FXMKXMJLXRTQSW-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
(5)Std. InChIKey: FXMKXMJLXRTQSW-UHFFFAOYSA-N