Isobutyl isocyanate

The CAS registry number of Propane,1-isocyanato-2-methyl- is 1873-29-6. This chemical is also named as 2-Methylpropyl isocyanate. Its EINECS registry number is 217-495-6. In addition, its molecular formula is C₅H₉NO and molecular weight is 99.13106. Its systematic name and IUPAC name are the same which is called 1-isocyanato-2-methylpropane.

Physical properties about Propane,1-isocyanato-2-methyl- are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.68; (6)ACD/BCF (pH 7.4): 29.68; (7)ACD/KOC (pH 5.5): 394.07; (8)ACD/KOC (pH 7.4): 394.07; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.429; (13)Molar Refractivity: 29.11 cm³; (14)Molar Volume: 112.7 cm³; (15)Surface Tension: 27.2 dyne/cm; (16)Density: 0.87 g/cm³; (17)Flash Point: 17.1 °C; (18)Enthalpy of Vaporization: 34.38 kJ/mol; (19)Boiling Point: 104.7 °C at 760 mmHg; (20)Vapour Pressure: 30.4 mmHg at 25°C.

Preparation: this chemical can be prepared by isovalerohydroxamic acid. This reaction will need reagent trichlorophenylsilane. The reaction time is 1 hour with reaction temperature of 20-35 °C. The yield is about 92 %.

Uses of Propane,1-isocyanato-2-methyl-: it can be used to produce 2,6-diisobutyl-2,3a,4,6,7a,8-hexaaza-s-indacene-1,3,5,7-tetraone by heating. This reaction is a kind of . It will need reagent Et3N and solvent with reaction time of 2 hours. The yield is about 78 %.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/CC(C)C
(2)InChI: InChI=1/C5H9NO/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
(3)InChIKey: NNZVKALEGZPYKL-UHFFFAOYAB