Benzoic acid,4-isocyanato-, methyl ester (23138-53-6)

The Methyl 4-isocyanatobenzoate, with the CAS registry number 23138-53-6, is also called benzoic acid, 4-isocyanato-, methyl ester. It belongs to the following product categories: Isocyanates; Nitrogen Compounds; Organic Building Blocks. What's more, it should be stored in sealed containers which is full of inert gases, and should keep the storage place dry and cool at the same time. And the molecular formula of the chemical is C₉H₇NO₃.

The characteristics of Methyl 4-isocyanatobenzoate are as followings: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 55.73 Å²; (7)Index of Refraction: 1.528; (8)Molar Refractivity: 47.43 cm³; (9)Molar Volume: 153.8 cm³; (10)Polarizability: 18.8×10^-24cm³; (11)Surface Tension: 41.2 dyne/cm; (12)Density: 1.15 g/cm³; (13)Flash Point: 123.2 °C; (14)Enthalpy of Vaporization: 50.28 kJ/mol; (15)Boiling Point: 264.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00943 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, what's more, it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C=N/c1ccc(cc1)C(=O)OC
(2)InChI: InChI=1/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
(3)InChIKey: FQDDBYGPHUUTRN-UHFFFAOYAE