2-BIPHENYLYL ISOCYANATE

The 1-Isocyanato-2-phenyl-benzene is an organic compound with the formula C₁₃H₉NO. The IUPAC name of this chemical is 1-isocyanato-2-phenylbenzene. With the CAS registry number 17337-13-2, it is also named as 2-Isocyanatobiphenyl. The product's categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks.

Physical properties about 1-Isocyanato-2-phenyl-benzene are: (1)ACD/LogP: 5.15; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 29.43 Å²; (6)Index of Refraction: 1.569; (7)Molar Refractivity: 61.26 cm³; (8)Molar Volume: 186.8 cm³; (9)Polarizability: 24.28×10^-24cm³; (10)Surface Tension: 40.7 dyne/cm; (11)Density: 1.04 g/cm³; (12)Flash Point: 118.5 °C; (13)Enthalpy of Vaporization: 56.21 kJ/mol; (14)Boiling Point: 320.4 °C at 760 mmHg; (15)Vapour Pressure: 0.000318 mmHg at 25°C.

Preparation of 1-Isocyanato-2-phenyl-benzene: this chemical can be prepared by biphenyl-2-ylamine and carbonic acid bis-trichloromethyl ester. This reaction will need solvent 1,2-dichloro-ethane. The reaction time is 2 hours at ambient temperature. The yield is about 51%.

Uses of 1-Isocyanato-2-phenyl-benzene: it can be used to produce biphenyl-2-yl-carbamic acid 1-aza-bicyclo[2.2.2]oct-4-yl ester at temperature of 110 °C. It will need solvents toluene, dimethylformamide with reaction time of 3.6 hours. The yield is about 37%.

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. 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. When you are using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N\c2ccccc2c1ccccc1
(2)InChI: InChI=1/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
(3)InChIKey: IHHUGFJSEJSCGE-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
(5)Std. InChIKey: IHHUGFJSEJSCGE-UHFFFAOYSA-N