103-71-9

 Reported in EPA TSCA Inventory.

DOT Classification:  6.1; Label: Poison; DOT Class: 6.1; Label: Poison, Flammable Liquid; DOT Class: 3; Label: Flammable Liquid, Poison

The Phenyl isocyanate with CAS registry number of 103-71-9 is also known as Benzene, isocyanato-. The IUPAC name is Isocyanatobenzene. It belongs to product categories of Organics; Derivatization Reagents; Derivatization Reagents HPLC; UV-VIS; Isocyanates; Nitrogen Compounds; Organic Building Blocks. Its EINECS registry number is 203-137-6. In addition, the formula is C₇H₅NO and the molecular weight is 119.13. This chemical is a colourless to light yellow liquid with an acrid odour that soluble in benzene, toluene, chloroform but decomposed in water and alcohol. It at low levels can cause damage to health that may destroy living tissue on contact and it should be sealed in ventilate, cool, dry place away from fire, heat.

Physical properties about Phenyl isocyanate are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.58; (4)ACD/BCF (pH 5.5): 54.01; (5)ACD/BCF (pH 7.4): 54.01; (6)ACD/KOC (pH 5.5): 604.92; (7)ACD/KOC (pH 7.4): 604.92; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.522; (11)Molar Refractivity: 36.15 cm³; (12)Molar Volume: 118.4 cm³; (13)Surface Tension: 38.6 dyne/cm; (14)Density: 1 g/cm³; (15)Flash Point: 55.6 °C; (16)Enthalpy of Vaporization: 39.95 kJ/mol; (17)Boiling Point: 163 °C at 760 mmHg; (18)Vapour Pressure: 2.11 mmHg at 25 °C.

Preparation of Phenyl isocyanate: it is prepared by reaction of nitrobenzene with carbon monoxide. The reaction needs reagents Py, PyHCl and solvent chlorobenzene at the temperature of 205 °C for 1 hour. The yield is about 90%.

Uses of Phenyl isocyanate: it is used to produce 1-anilino-5,6-dihydro-6,6-dimethyl-3-phenylimino-4-cyano-8H-pyrano[3,4-c]pyran by reaction with (2,2-dimethyl-tetrahydro-pyran-4-ylidene)-malononitrile. The reaction occurs with reagent triethylamine and solvent dimethylformamide at 60 °C for 48 hours. The yield is about 35%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Furthermore, it is harmful if swallowed, very toxic by inhalation and even may cause sensitisation by inhalation. It is harmful to aquatic organisms and it is flammable that may cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. Keep away from sources of ignition. After contact with skin, wash immediately. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately. Because of insufficient ventilation wear suitable respiratory equipment.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)N=C=O
2. InChI: InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
3. InChIKey: DGTNSSLYPYDJGL-UHFFFAOYSA-N

The toxicity data is as follows: