Isopropyl isocyanate

The Isopropyl Isocyanate, with the CAS registry number 1795-48-8 and EINECS registry number 217-276-5, has the systematic name of 2-isocyanatopropane. It is a kind of colorless liquid with a pungent odor, and belongs to the following product categories: Isocyanates; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of this chemical is C₄H₇NO. In addition, it is sensitive to moisture, and should be stored at 2-8°C. Besides, it is used in organic synthesis.

The physical properties of Isopropyl Isocyanate are as following: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.71; (6)ACD/BCF (pH 7.4): 11.71; (7)ACD/KOC (pH 5.5): 202.54; (8)ACD/KOC (pH 7.4): 202.54; (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: 1.421; (14)Molar Refractivity: 24.51 cm³; (15)Molar Volume: 96.5 cm³; (16)Polarizability: 9.71×10^-24cm³; (17)Surface Tension: 26.5 dyne/cm; (18)Density: 0.88 g/cm³; (19)Enthalpy of Vaporization: 31.76 kJ/mol; (20)Boiling Point: 76.6 °C at 760 mmHg; (21)Vapour Pressure: 100 mmHg at 25°C.

Preparation of Isopropyl Isocyanate: Heat N-isopropylcarbamoyl chloride to 130°C in the inert organic solvent, and then you can get the product after distillation.
(CH₃)₂CHNHCOCl → (CH₃)₂CHNCO + HCl

You should be cautious while dealing with this chemical. It is a kind of highly flammable chemical which irritates eyes, respiratory system and skin. It is also very toxic by inhalation, and may cause sensitization by inhalation. 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; Keep away from sources of ignition - No smoking; Do not breathe gas/fumes/vapor/spray (appropriate wording 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/C(C)C
(2)InChI: InChI=1/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3
(3)InChIKey: GSLTVFIVJMCNBH-UHFFFAOYAG