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| CAS No.: | 4098-71-9 |
|---|---|
| Name: | Isophorone diisocyanate |
| Molecular Structure: | |
|
|
|
| Formula: | C12H18N2O2 |
| Molecular Weight: | 222.287 |
| Synonyms: | Isocyanicacid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester (7CI,8CI);1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane;1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane;3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate;5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;IPDI;Isophoronediisocyanate;Z 4770;Isophorone diisocyanate; |
| EINECS: | 223-861-6 |
| Density: | 1.06 g/cm3 |
| Melting Point: | -60 °C |
| Boiling Point: | 286.9 °C at 760 mmHg |
| Flash Point: | 116 °C |
| Solubility: | <0.1 g/100 mL at 25 °C in water |
| Appearance: | colourless or slightly yellow liquid |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | 23-36/37/38-42/43-51/53-22 |
| Safety: | 26-28-38-45-61 |
| Transport Information: | UN 2290 |
| PSA: | 58.86000 |
| LogP: | 2.24300 |
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| Conditions | Yield |
|---|---|
| 99.9% | |
| With Ni-Fe-Mg-Al-0 composite metal oxide In chlorobenzene at 135℃; under 12001.2 Torr; for 2h; | 85.2% |
| Multi-step reaction with 2 steps 1: phenol / 50 °C / Industry scale 2: 150 °C / 97.51 - 112.51 Torr / Industry scale View Scheme |
- 126249-14-7
3-(phenoxycarbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid phenyl ester
- 4098-71-9
isophorone diisocyanate
| Conditions | Yield |
|---|---|
| at 220℃; under 97.5098 Torr; Industry scale; | 99.8% |
| at 150℃; Pyrolysis; | 99.8% |
| at 150℃; under 97.5098 - 112.511 Torr; Product distribution / selectivity; Industry scale; | 95% |
- 75-44-5
phosgene
- 2855-13-2
3-aminomethyl-3,5,5-trimethylcyclohexylamine
- 4098-71-9
isophorone diisocyanate
| Conditions | Yield |
|---|---|
| at 300℃; under 1050.11 Torr; Product distribution / selectivity; Continuous process; | 98.5% |
| at 310℃; under 300.03 Torr; Inert atmosphere; | 98.6% |
| In chlorobenzene at 355 - 360℃; under 375.038 Torr; Inert atmosphere; Large scale; | 97.5% |
- 4098-71-9
isophorone diisocyanate
| Conditions | Yield |
|---|---|
| With 2-chloro-1,3,2-benzodioxaborole; triethylamine In toluene 1.) reflux, 5 min, 2.) 0.5 h; | 96% |
| 1-ethyl-2,3-dimethylimidazolium tetrafluoroborate at 200 - 240℃; under 48.7549 Torr; for 1.66667h; | 81% |
| With boron trichloride; triethylamine In benzene for 0.5h; Heating; Yield given; |
| Conditions | Yield |
|---|---|
| at 60 - 130℃; Irradiation; | 95% |
- 4098-71-9
isophorone diisocyanate
| Conditions | Yield |
|---|---|
| 1,2-dimethyl-3-butylimidazole perchlorate at 200 - 240℃; under 48.7549 Torr; for 1.66667h; | 93% |
| at 230℃; under 20.252 Torr; Product distribution / selectivity; falling film evaporator; Industry scale; |
- 78632-23-2
3-ureidomethyl-3,5,5-trimethylcyclohexyl urea
- 4098-71-9
isophorone diisocyanate
| Conditions | Yield |
|---|---|
| at 380℃; Industry scale; | 90% |
| Multi-step reaction with 3 steps 1: 190 °C / Industry scale 2: dibutyltin dilaurate / 260 °C / 195.02 Torr / Industry scale 3: 230 °C / 3.75 Torr / Industry scale View Scheme | |
| Multi-step reaction with 2 steps 1: 210 °C / 150.01 Torr / Industry scale 2: 220 °C / 7.5 Torr / Industry scale View Scheme |
- 4098-71-9
isophorone diisocyanate
| Conditions | Yield |
|---|---|
| With isocyanurate at 160 - 250℃; under 6000.6 Torr; for 200h; Inert atmosphere; | 90% |
- 4098-71-9
isophorone diisocyanate
| Conditions | Yield |
|---|---|
| zinc(II) oxide; 1-butyl-2,3-methylimidazolium tetrafluoroborate at 200 - 240℃; under 48.7549 Torr; for 1.66667h; | 86% |
| With boron trichloride; triethylamine In benzene for 0.5h; Heating; Yield given; |
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- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
- Total:24 Page 1 of 1 1
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Consensus Reports
Standards and Recommendations
ACGIH TLV: TWA 0.005 ppm (skin)
DFG MAK: 0.01 ppm (0.092 mg/m3)
NIOSH REL: (Diisocyanates) 10H TWA 0.005 ppm; CL 0.02 ppm/10M
DOT Classification: 3; Label: Flammable Liquid; DOT Class: 6.1; Label: KEEP AWAY FROM FOOD (UN 2290)
Specification
The IUPAC name of Isophorone diisocyanate is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane. With the CAS registry number 4098-71-9 and EINECS 223-861-6, it is also named as Isophorone diamine diisocyanate. The product's category is Organics. It is colourless or slightly yellow liquid which may be sensitive to moisture and can react with all substances containing active hydrogen, such as acids, amines, water, phenols, mercaptans, amides, urea. When heated to decomposition, Isophorone diisocyanate emits toxic fumes of nitrogen oxides. So the storage environment should be well-ventilated, low-temperature and dry.
The other characteristics of Isophorone diisocyanate can be summarized as:
(1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2077.62; (6)ACD/BCF (pH 7.4): 2077.62; (7)ACD/KOC (pH 5.5): 8247.27; (8)ACD/KOC (pH 7.4): 8247.27; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 63.62 cm3; (14)Molar Volume: 209.4 cm3; (15)Polarizability: 25.22×10-24 cm3; (16)Surface Tension: 38.3 dyne/cm; (17)Enthalpy of Vaporization: 52.6 kJ/mol; (18)Vapour Pressure: 0.00257 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 222.136828; (21)MonoIsotopic Mass: 222.136828; (22)Topological Polar Surface Area: 58.9; (23)Heavy Atom Count: 16; (24)Complexity: 352.
Preparation of Isophorone diisocyanate:
First, converting the acetone with a catalyst to produce isophorone. Secondly, reacting the isophorone with hydrogen cyanide to form isophorone nitrile. Thirdly, reacting the isophorone nitrile with ammonia, hydrogen and a catalyst, to form a mixture of isophorone diamine conformers (25/75 cis/trans). Fourthly, reacting the isophorone diamine with phosgene to form a crude mixture containing IPDI conformers (25/75 cis/trans). Finally, distilling the crude Isophorone diisocyanate to extract pure Isophorone diisocyanate.
Uses of Isophorone diisocyanate:
It is used in processing polyurethane plastics. It also can be used in enamel coatings which are resistant to abrasion and degradation from ultraviolet light. What's more, it can react with 4-nitro-7-piperazin-1-yl-benzo[1,2,5]oxadiazole to get C32H40N12O8. This reaction needs solvent CH2Cl2. The reaction time is 2 hours. The yield is 45%.
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Safety information of Isophorone diisocyanate:
When you are using this chemical, please be cautious about it as the following:It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. And it is also toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. What's more, in case of insufficient ventilation, wear suitable respiratory equipment. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) So people should avoid release it to the environment. Refer to special instructions / safety data sheets.
People can use the following data to convert to the molecule structure:
1. SMILES:O=C=N\C1CC(C\N=C=O)(CC(C1)(C)C)C
2. InChI:InChI=1/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
3. InChIKey:NIMLQBUJDJZYEJ-UHFFFAOYAN
The following are the toxicity data of Isophorone diisocyanate:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD50 | oral | 1mL/kg (1mL/kg) | National Technical Information Service. Vol. OTS0528418, | |
| guinea pig | LC50 | inhalation | 118mg/m3/1H (118mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0543418, |
| mouse | LDLo | oral | 2500uL/kg (2.5mL/kg) | National Technical Information Service. Vol. OTS0528418, | |
| rat | LC50 | inhalation | 123mg/m3/4H (123mg/m3) | "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 5, Pg. 334(86), 1986. | |
| rat | LD50 | oral | 4825mg/kg (4825mg/kg) | National Technical Information Service. Vol. OTS0530238, | |
| rat | LDLo | skin | 1mL/kg (1mL/kg) | National Technical Information Service. Vol. OTS0528418, |