Isocyanicacid octadecyl ester (112-96-9)

The IUPAC name of Octadecyl isocyanate is 1-isocyanatooctadecane. With the CAS registry number 112-96-9, it is also named as Stearyl isocyanate. The product's categories are Intermediates of Dyes and Pigments; Isocyanates; Nitrogen Compounds; Organic Building Blocks. It is colorless and slightly turbid liquid which is toxic and flammable by fire. In addition, it will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep this chemical separate from oxidant, acid and food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 9.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.86; (4)ACD/LogD (pH 7.4): 9.86; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 17 ; (8)Index of Refraction: 1.464; (9)Molar Refractivity: 93.83 cm³; (10)Molar Volume: 339.6 cm³; (11)Polarizability: 37.19×10^-24 cm³; (12)Surface Tension: 31.7 dyne/cm; (13)Enthalpy of Vaporization: 53.69 kJ/mol; (14)Vapour Pressure: 0.000704 mmHg at 25°C; (15)Rotatable Bond Count: 17; (16)Exact Mass: 295.287515; (17)MonoIsotopic Mass: 295.287515; (18)Topological Polar Surface Area: 29.4; (19)Heavy Atom Count: 21; (20)Complexity: 234.

Preparation of Octadecyl isocyanate: Octadecylamine reacts with phosgene in chlorobenzene to get octadecylamine chloride, and then we can get the product by thermal decomposition and vacuum distillation. The following are the reaction equations:
CH₃(CH₂)₁₇NH₂+COCl₂→CH₃(CH₂)₁₇NHCOCl+HCl
CH₃(CH₂)₁₇NHCOCl→CH₃(CH₂)₁₇NCO+HCl

Uses of Octadecyl isocyanate: It is used as synthetic raw material of printing and dyeing assistant and wool textile softener VS. It also can react with 1(2)H-tetrazol-5-ylamine to get 5-amino-tetrazole-1-carboxylic acid octadecylamide. This reaction needs solvent pyridine at ambient temperature. The reaction time is 3 hours. The yield is 38%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 

People can use the following data to convert to the molecule structure.
1. SMILES:O=C=N/CCCCCCCCCCCCCCCCCC
2. InChI:InChI=1/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3 

The following are the toxicity data which has been tested.

The IUPAC name of Octadecyl isocyanate is 1-isocyanatooctadecane. With the CAS registry number 112-96-9, it is also named as Stearyl isocyanate. The product's categories are Intermediates of Dyes and Pigments; Isocyanates; Nitrogen Compounds; Organic Building Blocks. It is colorless and slightly turbid liquid which is toxic and flammable by fire. In addition, it will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep this chemical separate from oxidant, acid and food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 9.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.86; (4)ACD/LogD (pH 7.4): 9.86; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 17 ; (8)Index of Refraction: 1.464; (9)Molar Refractivity: 93.83 cm³; (10)Molar Volume: 339.6 cm³; (11)Polarizability: 37.19×10^-24 cm³; (12)Surface Tension: 31.7 dyne/cm; (13)Enthalpy of Vaporization: 53.69 kJ/mol; (14)Vapour Pressure: 0.000704 mmHg at 25°C; (15)Rotatable Bond Count: 17; (16)Exact Mass: 295.287515; (17)MonoIsotopic Mass: 295.287515; (18)Topological Polar Surface Area: 29.4; (19)Heavy Atom Count: 21; (20)Complexity: 234.

Preparation of Octadecyl isocyanate: Octadecylamine reacts with phosgene in chlorobenzene to get octadecylamine chloride, and then we can get the product by thermal decomposition and vacuum distillation. The following are the reaction equations:
CH₃(CH₂)₁₇NH₂+COCl₂→CH₃(CH₂)₁₇NHCOCl+HCl
CH₃(CH₂)₁₇NHCOCl→CH₃(CH₂)₁₇NCO+HCl

Uses of Octadecyl isocyanate: It is used as synthetic raw material of printing and dyeing assistant and wool textile softener VS. It also can react with 1(2)H-tetrazol-5-ylamine to get 5-amino-tetrazole-1-carboxylic acid octadecylamide. This reaction needs solvent pyridine at ambient temperature. The reaction time is 3 hours. The yield is 38%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 

People can use the following data to convert to the molecule structure.
1. SMILES:O=C=N/CCCCCCCCCCCCCCCCCC
2. InChI:InChI=1/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3 

The following are the toxicity data which has been tested.