Dodecyl isocyanate

The Dodecyl isocyanate, with CAS registry number 4202-38-4, belongs to the following product categories: (1)Pharmaceutical Intermediates; (2)Isocyanates; (3)Nitrogen Compounds; (4)Organic Building Blocks. It has the systematic name of 1-isocyanatododecane. This chemical is a kind of clear colorless to light yellowish liquid.

Physical properties of Dodecyl isocyanate: (1)ACD/LogP: 6.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.67; (4)ACD/LogD (pH 7.4): 6.67; (5)ACD/BCF (pH 5.5): 69635.27; (6)ACD/BCF (pH 7.4): 69635.27; (7)ACD/KOC (pH 5.5): 101877.34; (8)ACD/KOC (pH 7.4): 101877.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 66.17 cm³; (15)Molar Volume: 242.9 cm³; (16)Polarizability: 26.23×10^-24cm³; (17)Surface Tension: 31.1 dyne/cm; (18)Enthalpy of Vaporization: 46.18 kJ/mol; (19)Vapour Pressure: 0.0479 mmHg at 25°C.

Preparation: this chemical can be prepared by dodecyl nitrocyanamide. The reaction time is 4 hour(s) with reaction temperature of 95 ℃. The yield is about 99%.

Uses of Dodecyl isocyanate: it can be used to produce imidazole-1-carboxylic acid dodecylamide. This reaction will need solvent diethyl ether. The reaction time is 3 hour(s). The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
The Dodecyl isocyanate irritates to eyes, respiratory system and skin. This chemical is harmful by inhalation, in contact with skin and if swallowed. And it has risk of serious damage to the eyes. It may also cause sensitization by inhalation, so do not breathe vapour. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/CCCCCCCCCCCC
(2)InChI: InChI=1/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3
(3)InChIKey: YIDSTEJLDQMWBR-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3
(5)Std. InChIKey: YIDSTEJLDQMWBR-UHFFFAOYSA-N