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| CAS No.: | 91-08-7 |
|---|---|
| Name: | 2-METHYL-M-PHENYLENE DIISOCYANATE |
| Molecular Structure: | |
|
|
|
| Formula: | C9H6N2O2 |
| Molecular Weight: | 174.159 |
| Synonyms: | Isocyanicacid, 2-methyl-m-phenylene ester (8CI);2,6-Diisocyanatotoluene;2,6-TDI;2-Methyl-m-phenylene isocyanate;Toluene2,6-diisocyanate;Tolulene-2,6-diisocyanate;Tolylene 2,6-diisocyanate;m-Tolylene diisocyanate;2,6-Diisocyanato-1-methylbenzene; |
| EINECS: | 202-039-0 |
| Density: | 1.146 g/cm3 |
| Melting Point: | 13 °C |
| Boiling Point: | 248.424 °C at 760 mmHg |
| Flash Point: | 110.462 °C |
| Solubility: | It hydrolyzes in water. |
| Appearance: | colourless 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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- Total:8 Page 1 of 1 1
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Consensus Reports
Standards and Recommendations
DFG MAK: 0.01 ppm (0.072 mg/m3)
NIOSH REL: (Diisocyanates) TWA 0.005 ppm; CL 0.02 ppm/10M
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD (UN 2207); DOT Class: 6.1; Label: Poison (UN 2206); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3080); DOT Class: 3; Label: Flammable Liquid, Poison (UN 2478)
Analytical Methods
Specification
The 2,6-Toluene diisocyanate, with the CAS registry number 70-78-0, is also known as 2,6-Diisocyanato-1-methylbenzene. Its EINECS number is 200-744-8. This chemical's molecular formula is C9H6N2O2 and molecular weight is 174.16. What's more, its systematic name is 1,3-Diisocyanato-2-methylbenzene. Its classification codes are: (1)Human Data; (2)Mutation data; (3)Tumor data.
Physical properties of 2,6-Toluene diisocyanate are: (1)ACD/LogP: 3.379; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 217.96; (6)ACD/BCF (pH 7.4): 217.96; (7)ACD/KOC (pH 5.5): 1642.14; (8)ACD/KOC (pH 7.4): 1642.14; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 58.86 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 49.098 cm3; (15)Molar Volume: 152.028 cm3; (16)Polarizability: 19.464×10-24cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.146 g/cm3; (19)Flash Point: 110.462 °C; (20)Enthalpy of Vaporization: 48.562 kJ/mol; (21)Boiling Point: 248.424 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
Uses of 2,6-Toluene diisocyanate: it can be used to produce 2-bromomethyl-m-phenylene diisocyanate by heating. It will need reagent N-bromosuccinimide with the reaction time of 2 hours. The yield is about 56%.
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. It has a limited evidence of a carcinogenic effect and may cause sensitisation by inhalation and skin contact. This chemical is harmful to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you need wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible). You should avoid releasing it to the environment, and you must refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N\c1cccc(\N=C=O)c1C
(2)Std. InChI: InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
(3)Std. InChIKey: RUELTTOHQODFPA-UHFFFAOYSA-N
The toxicity data is as follows:
| 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. | |
| human | TCLo | inhalation | 50ppb (.05ppm) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE | Archiv fuer Toxikologie. Vol. 19, Pg. 364, 1962. |