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CAS No.: | 584-84-9 |
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Name: | Tolylene-2,4-diisocyanate |
Article Data: | 84 |
Molecular Structure: | |
Formula: | C9H6N2O2 |
Molecular Weight: | 174.159 |
Synonyms: | Isocyanicacid, 4-methyl-m-phenylene ester (8CI);1,3-Diisocyanato-4-methylbenzene;2,4-Diisocyanato-1-methylbenzene;2,4-Diisocyanatotoluene;2,4-TDI;2,4-Toluenediisocyanate;2,4-Toluylene diisocyanate;2,4-Tolylene diisocyanate;4-Methyl-1,3-phenylene diisocyanate;4-Methyl-m-phenylene diisocyanate;4-Methyl-m-phenylene isocyanate;NSC 4791;NSC 56759;TDI 100;Toluene 2,4-diisocyanate; |
EINECS: | 209-544-5 |
Density: | 1.14 g/cm3 |
Melting Point: | 20-22 °C(lit.) |
Boiling Point: | 251 °C at 760 mmHg |
Flash Point: | 110.5 °C |
Solubility: | reacts with water |
Appearance: | colourless to light yellow liquid |
Hazard Symbols: | T+ |
Risk Codes: | 26-36/37/38-40-42/43-52/53 |
Safety: | 23-36/37-45-61 |
Transport Information: | UN 2078 6.1/PG 2 |
PSA: | 58.86000 |
LogP: | 1.92960 |
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The IUPAC name of Toluene-2,4-diisocyanate is 2,4-diisocyanato-1-methylbenzene. With the CAS registry number 584-84-9, it is also named as 2,4-Diisocyanatotoluene. The product's category is Intermediates of Dyes and Pigments. It is colourless to light yellow liquid which is miscible with ether, acetone, carbon tetrachloride, benzene, chlorobenzene and gasoline. And it is stable, but decomposes in the presence of moisture. In addition, Toluene-2,4-diisocyanate is also heat and light sensitive. It readily polymerizes in contact with base and reacts with compounds containing active hydrogen. Exposure to this chemical and its vapors should be avoided. When heated to decomposition it emits highly toxic fumes of NOx. Additioanlly, Toluene-2,4-diisocyanate should be sealed in the container and stored at low temperature.
The other characteristics of this product can be summarized as: (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)Polarizability: 19.46×10-24 cm3; (16)Surface Tension: 43.4 dyne/cm; (17)Enthalpy of Vaporization: 48.83 kJ/mol; (18)Vapour Pressure: 0.021 mmHg at 25 °C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 174.042927; (21)MonoIsotopic Mass: 174.042927; (22)Topological Polar Surface Area: 58.9; (23)Heavy Atom Count: 13; (24)Complexity: 265.
Preparation of Toluene-2,4-diisocyanate: Firstly, we can get the dinitrotoluene by nitration. Secondly, we get toluene diamine by reduction. At last, toluene diamine reacts with phosgene to obtain TDI.
Uses of Toluene-2,4-diisocyanate: It is mainly used in polyurethane products, including foamed plastic, polyurethane coating and polyurethane rubber. And it is also used as adhesive. In additioan, it can react with methanol to get N,N'-(4-methyl-m-phenylene)-bis-carbamic acid dimethyl ester. This reaction reacts by heating. The reaction time is 1.5 days. The yield is 98%.
When you are using this chemical, please be cautious about it as the following:
It is not only very toxic by inhalation, but also irritating to eyes, respiratory system and skin, so people should not breathe vapour. And it also has limited evidence of a carcinogenic effect. What's more, this chemical is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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.) Avoid release to the environment. Refer to special instructions / safety data sheets.
People can use the following data to convert to the molecule structure.
1. Smiles:c1(c(ccc(c1)N=C=O)C)N=C=O
2. InChI:InChI=1/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
bird - wild | LD50 | oral | 100mg/kg (100mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
guinea pig | LC50 | inhalation | 13ppm/4H (13ppm) | LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI LUNGS, THORAX, OR RESPIRATION: CHANGES IN PULMONARY VASCULAR RESISTANCE LUNGS, THORAX, OR RESPIRATION: PLEURAL EFFUSION | American Industrial Hygiene Association Journal. Vol. 23, Pg. 447, 1962. |
human | TCLo | inhalation | 20ppb/2Y (0.02ppm) | LUNGS, THORAX, OR RESPIRATION: COUGH LUNGS, THORAX, OR RESPIRATION: SPUTUM | Proceedings of the Royal Society of Medicine. Vol. 63, Pg. 372, 1970. |
human | TCLo | inhalation | 80ppb (0.08ppm) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Archiv fuer Toxikologie. Vol. 19, Pg. 364, 1962. |
human | TCLo | inhalation | 500ppb (0.5ppm) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Occupational Medicine. Vol. 1, Pg. 448, 1959. |
mouse | LC50 | inhalation | 10ppm/4H (10ppm) | LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI LUNGS, THORAX, OR RESPIRATION: CHANGES IN PULMONARY VASCULAR RESISTANCE | American Industrial Hygiene Association Journal. Vol. 23, Pg. 447, 1962. |
mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07807, | |
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 | > 16mL/kg (16mL/kg) | Union Carbide Data Sheet. Vol. 3/8/1973, | |
rat | LC50 | inhalation | 14ppm/4H (14ppm) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | American Industrial Hygiene Association Journal. Vol. 23, Pg. 447, 1962. |
rat | LD50 | oral | 5800mg/kg (5800mg/kg) | GASTROINTESTINAL: OTHER CHANGES | AMA Archives of Industrial Health. Vol. 15, Pg. 324, 1957. |
women | TCLo | inhalation | 300ppt/8H/5D (0.0003ppm) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY OBSTRUCTION | Lancet. Vol. 1, Pg. 756, 1980. |