3-METHYLBENZYL ISOCYANATE

The Benzene, 1-(isocyanatomethyl)-3-methyl-, with the CAS registry number of 61924-25-2, is also known as 3-Methylbenzyl isocyanate and 3-Methbenzylisocyanate. 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-(Isocyanatomethyl)-3-methylbenzene. In addition, it should be stored in dry, cool, airtight place.

Physical properties about Benzene, 1-(isocyanatomethyl)-3-methyl- are: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 3.07; (5)ACD/BCF (pH 5.5): 126.06; (6)ACD/BCF (pH 7.4): 126.06; (7)ACD/KOC (pH 5.5): 1109.68; (8)ACD/KOC (pH 7.4): 1109.68; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 45.19 cm³; (15)Molar Volume: 149.9 cm³; (16)Polarizability: 17.91×10^-24 cm³; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 0.98 g/cm³; (19)Flash Point: 64.4 °C; (20)Enthalpy of Vaporization: 45.67 kJ/mol; (21)Boiling Point: 220.3 °C at 760 mmHg; (22)Vapour Pressure: 0.114 mmHg at 25 °C.

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\Cc1cccc(c1)C
(2) InChI: InChI=1/C9H9NO/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3
(3) InChIKey: JCUQBSLBFAVVOS-UHFFFAOYAI