The N-Butyl isocyanate, with the CAS registry number 111-36-4 and EINECS registry number 203-862-8, has the systematic name of 1-isocyanatobutane. And the molecular formula of this chemical is C₅H₉NO. It is a kind of colorless to faintly yellow liquid, and belongs to the following product categories: Pharmaceutical Intermediates; Isocyanate; Organics; Isocyanates; Nitrogen Compounds; Organic Building Blocks. In addition, it should be stored at 2-8°C.

The physical properties of N-Butyl isocyanate are as following: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.95; (6)ACD/BCF (pH 7.4): 40.95; (7)ACD/KOC (pH 5.5): 496.18; (8)ACD/KOC (pH 7.4): 496.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 29.3 cm³; (15)Molar Volume: 113.6 cm³; (16)Polarizability: 11.61×10^-24cm³; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.87 g/cm³; (19)Flash Point: 17.8 °C; (20)Enthalpy of Vaporization: 35.34 kJ/mol; (21)Boiling Point: 115 °C at 760 mmHg; (22)Vapour Pressure: 19.4 mmHg at 25°C.

Preparation and uses of N-Butyl isocyanate: It can be prepared by N-butylamine and phosgene. Add N-butylamine and o-dichlorohenzene to the reactor, and pass hydrogen chloride gas till it is saturated. Pass excess phosgene in the temperature of 110-160°C till the solution becomes clear. Distill and collect the distillation cut before 160°C. Distill again, and collect the distillation cut between 106-120°C. Add anhydrous potassium sulfite, and then filter, the product desired is obtained. In addition, it is used as intermediate in organic systhesis, and it is also used in the production of bactericide Benlate.

You should be cautious while dealing with this chemical. It is a kind of highly flammable chemcial whcih is harmful in contact with skin and if swallowed. It is very toxic by inhalation and irritating to the respiratory system. Besides, it may also cause sensitization by inhalation and skin contact. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/CCCC
(2)InChI: InChI=1/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
(3)InChIKey: HNHVTXYLRVGMHD-UHFFFAOYAO

The toxicity data is as follows: