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| CAS No.: | 26471-62-5 |
|---|---|
| Name: | TOLUENE DIISOCYANATE |
| Molecular Structure: | |
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| Formula: | C9H6N2O2 |
| Molecular Weight: | 174.17 |
| Synonyms: | Isocyanicacid, methyl-m-phenylene ester (8CI);1,3-Diisocyanatomethylbenzene;CosmonateTDI;Diisocyanatotoluene;Methyl-m-phenylene isocyanate;Methylphenyleneisocyanate;TDI;TDI 65;TDI 80;TDI 80/20; |
| EINECS: | 247-722-4 |
| Density: | 1.217 g/cm3 |
| Melting Point: | 19.5~21.5 °C |
| Boiling Point: | 251 °C at 760 mmHg |
| Flash Point: | 110.5 °C |
| Solubility: | 124mg/L at 25℃ |
| Appearance: | clear colorless to pale yellow liquid |
| Risk Codes: | 26-36/37/38-40-42/43-52/53 |
| Safety: | 23-36/37/39-45 |
| PSA: | 58.86000 |
| LogP: | 1.92960 |
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Standards and Recommendations
DOT Classification: 6.1; Label: Poison; DOT Class: 6.1; Label: Poison, Flammable Liquid; DOT Class: 3; Label: Flammable Liquid, Poison
Specification
The Toluene diisocyanate, with the CAS registry number 26471-62-5, is also known as 4-Methyl-m-phenylene diisocyanate. Its EINECS registry number is 247-722-4. Its IUPAC name is called 2,4-diisocyanato-1-methylbenzene. This chemical's classification codes are Mutation data; Skin / Eye Irritant; Tumor data. It is a clear colorless to pale yellow liquid with a pungent odor. Toluene diisocyanate (TDI) is made from the reaction of 2,4-toluenedi-amine and phosgene. The diamine is made by reduction of dinitrotoluene, which in turn is manufactured by nitration of toluene.
Physical properties of Toluene diisocyanate: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 253.66; (6)ACD/BCF (pH 7.4): 253.66; (7)ACD/KOC (pH 5.5): 1830.51; (8)ACD/KOC (pH 7.4): 1830.51; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.559; (13)Molar Refractivity: 49.09 cm3; (14)Molar Volume: 152 cm3; (15)Surface Tension: 43.4 dyne/cm; (16)Density: 1.14 g/cm3; (17)Flash Point: 110.5 °C; (18)Enthalpy of Vaporization: 48.83 kJ/mol; (19)Boiling Point: 251 °C at 760 mmHg; (20)Vapour Pressure: 0.021 mmHg at 25°C.
Uses of Toluene diisocyanate: This chemical can be used in the manufacture of polyurethane foam plastics and rubber, varnish and adhesives etc. It also can be used for the production of flexible polyurethane foams for furniture, transportation uses, carpet underlay, and bedding; for coatings; in rigid foams; and elastorners.
When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic by inhalation. It is irritating to eyes, respiratory system and skin. In addition, it may cause sensitisation by inhalation and skin contact. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1)N=C=O)N=C=O
(2)InChI: InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
(3)InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LC50 | inhalation | 12700ppb/4H (12.7ppm) | BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | American Industrial Hygiene Association Journal. Vol. 23, Pg. 447, 1962. |
| mouse | LC50 | inhalation | 9700ppb/4H (9.7ppm) | BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | American Industrial Hygiene Association Journal. Vol. 23, Pg. 447, 1962. |
| mouse | LD50 | oral | 1950mg/kg (1950mg/kg) | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 39, Pg. 202, 1980. | |
| rabbit | LC50 | inhalation | 11ppm/4H (11ppm) | BEHAVIORAL: EXCITEMENT GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | American Industrial Hygiene Association Journal. Vol. 23, Pg. 447, 1962. |
| rabbit | LD50 | skin | > 10mL/kg (10mL/kg) | Union Carbide Data Sheet. Vol. 1/11/1967, | |
| rat | LCLo | inhalation | 600ppm/6H (600ppm) | Union Carbide Data Sheet. Vol. 1/11/1967, | |
| rat | LD50 | oral | 4130mg/kg (4130mg/kg) | American Industrial Hygiene Association Journal. Vol. 43, Pg. 89, 1982. |