3-(ETHOXYCARBONYL)PHENYL ISOCYANATE

The Benzoicacid, 3-isocyanato-, ethyl ester, with the CAS registry number 67531-68-4, is also known as 3-Ethoxycarbonylphenyl isocyanate. It belongs to the product categories of Isocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₁₀H₉NO₃ and molecular weight is 191.18336. Its IUPAC name is called ethyl 3-isocyanatobenzoate. 

Physical properties of Benzoicacid, 3-isocyanato-, ethyl ester: (1)ACD/LogP: 3.15; (2)ACD/LogD (pH 5.5): 3.15; (3)ACD/LogD (pH 7.4): 3.15; (4)ACD/BCF (pH 5.5): 146.44; (5)ACD/BCF (pH 7.4): 146.44; (6)ACD/KOC (pH 5.5): 1235.34; (7)ACD/KOC (pH 7.4): 1235.34; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.524; (11)Molar Refractivity: 52.04 cm³; (12)Molar Volume: 169.9 cm³; (13)Surface Tension: 40.3 dyne/cm; (14)Density: 1.12 g/cm³; (15)Flash Point: 131.2 °C; (16)Enthalpy of Vaporization: 52.6 kJ/mol; (17)Boiling Point: 286.9 °C at 760 mmHg; (18)Vapour Pressure: 0.00257 mmHg at 25°C.

Uses of Benzoicacid, 3-isocyanato-, ethyl ester: it can be used to produce C₂₄H₂₆N₆O₆. This reaction will need reagent 4-dimethylaminopyridine and solvent CHCl₃ with reaction time of 72 hours. The yield is about 37.4%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, 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. Whenever you will contact it, please wear suitable protective clothing and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)N=C=O
(2)InChI: InChI=1S/C10H9NO3/c1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-6H,2H2,1H3
(3)InChIKey: UPXGGIRFDZENRD-UHFFFAOYSA-N