2-NITROPHENYL ISOCYANATE

The Benzene,1-isocyanato-2-nitro-, with the CAS registry number 3320-86-3, is also known as 2-Nitrophenylisocyanate. It belongs to the product categories of Isocyanates; Phenyls & Phenyl-Het; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 222-024-2. This chemical's molecular formula is C₇H₄N₂O₃ and molecular weight is 164.12. What's more, its systematic name is 1-isocyanato-2-nitrobenzene. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from light.

Physical properties of Benzene,1-isocyanato-2-nitro- are: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/BCF (pH 5.5): 138.95; (5)ACD/KOC (pH 5.5): 1189.81; (6)#H bond acceptors: 5; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 75.25 Å²; (10)Index of Refraction: 1.589; (11)Molar Refractivity: 41.81 cm³; (12)Molar Volume: 124 cm³; (13)Polarizability: 16.57×10^-24cm³; (14)Surface Tension: 56.9 dyne/cm; (15)Density: 1.32 g/cm³; (16)Flash Point: 115.1 °C; (17)Enthalpy of Vaporization: 49.37 kJ/mol; (18)Boiling Point: 256.2 °C at 760 mmHg; (19)Vapour Pressure: 0.0156 mmHg at 25°C.

Uses of Benzene,1-isocyanato-2-nitro-: it can be used to produce N,N'-bis-(2-nitro-phenyl)-urea by heating. It will need reagent toluene-4-sulfonic acid and solvent toluene with the reaction time of 30 min. The yield is about 55%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should take off immediately all contaminated clothing. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)N=C=O)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H
(3)InChIKey: JRVZITODZAQRQM-UHFFFAOYSA-N