3,5-Dimethylphenyl isocyanate

The IUPAC name of 3,5-Dimethylphenyl isocyanate is 1-isocyanato-3,5-dimethylbenzene. With the CAS registry number 54132-75-1, it is also named as 3,5-Xylyl isocyanate. The product's categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. Besides, it is clear light yellow liquid, which should be stored in sealed place at 0-6 °C. In addition, its molecular formula is C₉H₉NO and molecular weight is 147.17.

The other characteristics of this product can be summarized as: (1)EINECS: 258-987-0; (2)ACD/LogP: 3.50; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.5; (5)ACD/LogD (pH 7.4): 3.5; (6)ACD/BCF (pH 5.5): 270.25; (7)ACD/BCF (pH 7.4): 270.25; (8)ACD/KOC (pH 5.5): 1915.41; (9)ACD/KOC (pH 7.4): 1915.41; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 45 cm³; (15)Molar Volume: 149 cm³; (16)Surface Tension: 33 dyne/cm; (17)Density: 0.98 g/cm³; (18)Flash Point: 81.1 °C; (19)Enthalpy of Vaporization: 46.65 kJ/mol; (20)Boiling Point: 229.9 °C at 760 mmHg; (21)Vapour Pressure: 0.068 mmHg at 25 °C.

Uses of 3,5-Dimethylphenyl isocyanate: it can react with Benzyl-butyl-amine to get 1-Benzyl-1-butyl-3-(3,5-dimethyl-phenyl)-urea.



This reaction needs Hexane at ambient temperature. The yield is 85 %.

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. Please do not breathe vapour. Moreover, it is also irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Additionally, you should wear suitable gloves and eye/face protection. And take off immediately all contaminated clothing. After contact with skin, please wash immediately with plenty of soap-suds.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C=N/c1cc(cc(c1)C)C
(2)InChI: InChI=1/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
(3)InChIKey: DZSGDHNHQAJZCO-UHFFFAOYAD