3-NITROPHENYL ISOCYANATE

The Benzene,1-isocyanato-3-nitro- is an organic compound with the formula C₇H₄N₂O₃. The IUPAC name of this chemical is 1-Isocyanato-3-nitrobenzene. With the CAS registry number 3320-87-4, it is also named as 3-Nitrophenyl isocyanate. The product's categories are Isocyanates; Nitrogen compounds; Organic building blocks. Besides, its molecular weight is 164.1183. And it is yellow crystalline solid, which should be stored in a dry, lightproof, sealed place.

Physical properties about Benzene,1-isocyanato-3-nitro- are: (1)ACD/LogP: 2.49; (2)ACD/LogD (pH 5.5): 2.49; (3)ACD/LogD (pH 7.4): 2.49; (4)ACD/BCF (pH 5.5): 46.14; (5)ACD/BCF (pH 7.4): 46.14; (6)ACD/KOC (pH 5.5): 540.45; (7)ACD/KOC (pH 7.4): 540.45; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 75.25 Å²; (11)Index of Refraction: 1.589; (12)Molar Refractivity: 41.81 cm³; (13)Molar Volume: 124 cm³; (14)Polarizability: 16.57×10^-24 cm³; (15)Surface Tension: 56.9 dyne/cm; (16)Density: 1.32 g/cm³; (17)Flash Point: 111.7 °C; (18)Enthalpy of Vaporization: 49.88 kJ/mol; (19)Boiling Point: 261.1 °C at 760 mmHg; (20)Vapour Pressure: 0.0118 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1,3-Dinitro-benzene. This reaction will need reagents PdO; MoO₃ and Fe₂O₃ on Al₂O₃, solvent 1,2-Dichloro-benzene. The reaction temperature is 210 °C. The yield is about 75%.

Uses of Benzene,1-isocyanato-3-nitro-: it can be used to produce 8-Mercapto-1,3-dimethyl-7-(3-nitro-phenyl)-3,7-dihydro-purine-2,6-dione. It will need reagent Triethylamine and solvent Ethanol with reaction time of 0.5 hours. And this reaction need heating. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. It may cause sensitization by inhalation and skin contact. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, do not breathe dust and wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H
(2)InChIKey: GFFGYTMCNVMFAJ-UHFFFAOYAM
(3)Std. InChI: InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H
(4)Std. InChIKey: GFFGYTMCNVMFAJ-UHFFFAOYSA-N