4-CHLORO-3-NITROPHENYL ISOCYANATE

The Benzene,1-chloro-4-isocyanato-2-nitro- is an organic compound with the formula C₇H₃ClN₂O₃. The IUPAC name of this chemical is 1-chloro-4-isocyanato-2-nitrobenzene. With the CAS registry number 40397-96-4, it is also named as 4-Chloro-3-nitrophenyl isocyanate. The product's categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzene,1-chloro-4-isocyanato-2-nitro- are: (1)ACD/LogP: 3.12; (2)ACD/LogD (pH 5.5): 3.12; (3)ACD/LogD (pH 7.4): 3.12; (4)ACD/BCF (pH 5.5): 139.21; (5)ACD/BCF (pH 7.4): 139.21; (6)ACD/KOC (pH 5.5): 1191.36; (7)ACD/KOC (pH 7.4): 1191.36; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 75.25 Å²; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 46.41 cm³; (13)Molar Volume: 133.3 cm³; (14)Polarizability: 18.4×10^-24cm³; (15)Surface Tension: 58.8 dyne/cm; (16)Density: 1.48 g/cm³; (17)Flash Point: 138.9 °C; (18)Enthalpy of Vaporization: 54.65 kJ/mol; (19)Boiling Point: 306 °C at 760 mmHg; (20)Vapour Pressure: 0.000794 mmHg at 25°C.

Uses of Benzene,1-chloro-4-isocyanato-2-nitro-: it can be used to produce 4-(6,7-dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid (4-chloro-3-nitro-phenyl)-amide at temperature of 20 °C. It will need reagent dimethylformamide. The yield is about 64%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(\N=C=O)ccc1Cl
(2)InChI: InChI=1/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H
(3)InChIKey: ZCPHLSPLEGBTCZ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H
(5)Std. InChIKey: ZCPHLSPLEGBTCZ-UHFFFAOYSA-N