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| CAS No.: | 112-96-9 |
|---|---|
| Name: | Octadecyl isocyanate |
| Article Data: | 20 |
| Molecular Structure: | |
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|
|
| Formula: | C19H37NO |
| Molecular Weight: | 295.509 |
| Synonyms: | Isocyanicacid, octadecyl ester (6CI,7CI,8CI);1-Isocyanatooctadecane;1-Octadecylisocyanate;Baykanol OI;Millionate O;Mondur O;NSC 66466;ODI;Stearyl isocyanate;n-Octadecyl isocyanate; |
| EINECS: | 204-019-7 |
| Density: | 0.87g/cm3 |
| Melting Point: | 15-16 °C(lit.) |
| Boiling Point: | 317.7 °C at 760 mmHg |
| Flash Point: | 144.9 °C |
| Appearance: | Colorless and slightly turbid liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38-43 |
| Safety: | 26-36/37-45 |
| Transport Information: | UN 2206 6.1/PG 3 |
| PSA: | 29.43000 |
| LogP: | 6.58370 |
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| Conditions | Yield |
|---|---|
| With sodium carbonate In dichloromethane at 20℃; for 2h; | 60% |
| In toluene at 20℃; |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; diethylamine In tetrahydrofuran | 29% |
| Conditions | Yield |
|---|---|
| With chlorobenzene | |
| With xylene | |
| With toluene | |
| With chlorobenzene |
- 108-88-3
toluene
- 124-30-1
1-aminooctadecane
- 503-38-8
trichloromethyl chloroformate
- 112-96-9
octadecyl isocyanate
| Conditions | Yield |
|---|---|
| at 60 - 70℃; |
| Conditions | Yield |
|---|---|
| With toluene at 340℃; | |
| With toluene at 340℃; |
| Conditions | Yield |
|---|---|
| With toluene anfangs bei 60-70grad,zuletzt bei Siedetemperatur; |
- 1838-08-0
octadecylamine hydrochloride
- 503-38-8
trichloromethyl chloroformate
- 112-96-9
octadecyl isocyanate
| Conditions | Yield |
|---|---|
| With toluene anfangs bei 60-70grad,zuletzt bei Siedetemperatur; |
| Conditions | Yield |
|---|---|
| With diphenyl phosphoryl azide; triethylamine In toluene |
| Conditions | Yield |
|---|---|
| With anthracene at 20℃; Kinetics; Reagent/catalyst; Photolysis; |
- 112-96-9
octadecyl isocyanate
- 168430-11-3
2-amino-1,6-dihydro-4-(4'-nitrophenyl)-6-oxopyrimidine
| Conditions | Yield |
|---|---|
| With pyridine for 4h; Heating; | 100% |
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Specification
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%.
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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.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04505, |