Benzene,1-isocyanato-4-phenoxy-

The Benzene,1-isocyanato-4-phenoxy-, with the CAS registry number 59377-19-4, is also known as 4-Phenoxyphenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₁₃H₉NO₂ and formula weight is 211.22. What's more, its IUPAC name is 1-isocyanato-4-phenoxybenzene.

Physical properties of Benzene,1-isocyanato-4-phenoxy- are: (1)ACD/LogP: 4.48; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1490.01; (4)ACD/KOC (pH 5.5): 6500.8; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 38.66 Å²; (9)Index of Refraction: 1.561; (10)Molar Refractivity: 62.65 cm³; (11)Molar Volume: 193.3 cm³; (12)Surface Tension: 41.6 dyne/cm; (13)Density: 1.09 g/cm³; (14)Flash Point: 136 °C; (15)Enthalpy of Vaporization: 54.8 kJ/mol; (16)Boiling Point: 307.4 °C at 760 mmHg; (17)Vapour Pressure: 0.000725 mmHg at 25°C.

Uses of Benzene,1-isocyanato-4-phenoxy-: it can be used to produce a-cyanoacetic acid 2-(4-phenoxyphenylaminocarbonyl) hydrazide. It will need solvent acetonitrile with the reaction time of 45 min. The yield is about 96%.

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. When using it, you should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C=O
(2)InChI: InChI=1S/C13H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12/h1-9H
(3)InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N