2,3-DIMETHYLPHENYL ISOCYANATE

The Benzene, 1-isocyanato-2, 3-dimethyl-, with the CAS registry number 1591-99-7, is also known as 2, 3-Dimethylphenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₉H₉NO and molecular weight is 147.17. What's more, its IUPAC name is 1-Isocyanato-2, 3-dimethylbenzene. In addition, it must be stored in airtight containers filled with inert gases and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant, moisture, alcohol, amine, heat source.

Physical properties about Benzene, 1-isocyanato-2, 3-dimethyl- are: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 3.5; (5)ACD/BCF (pH 5.5): 270.25; (6)ACD/BCF (pH 7.4): 270.25; (7)ACD/KOC (pH 5.5): 1915.41; (8)ACD/KOC (pH 7.4): 1915.41; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 45 cm³; (15)Molar Volume: 149 cm³; (16)Polarizability: 17.84×10^-24 cm³; (17)Surface Tension: 33 dyne/cm; (18)Density: 0.98 g/cm³; (19)Flash Point: 81.1 °C; (20)Enthalpy of Vaporization: 46.65 kJ/mol; (21)Boiling Point: 229.9 °C at 760 mmHg; (22)Vapour Pressure: 0.068 mmHg at 25 °C.

Uses of Benzene, 1-isocyanato-2, 3-dimethyl-: it is used to produce other chemicals. For example, it is used to produce 1-Benzyl-1-butyl-3-(2, 3-dimethyl-phenyl)-urea at ambient temperature. The reaction needs solvent Hexane. The yield is about 87 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N/c1cccc(c1C)C
(2) InChI: InChI=1/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
(3) InChIKey: KNHJIEOCVVIBIV-UHFFFAOYAE