TOLUENE DIISOCYANATE

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2B IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) , Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 39 ,1986,p. 287.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 39 ,1986,p. 287.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NTP Carcinogenesis Studies (gavage); Clear Evidence: mouse, rat NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-251 ,1986. . Reported in EPA TSCA Inventory.

NIOSH REL: (TDI) 10H TWA 0.005 ppm; CL 0.02 ppm/10M
DOT Classification:  6.1; Label: Poison; DOT Class: 6.1; Label: Poison, Flammable Liquid; DOT Class: 3; Label: Flammable Liquid, Poison

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.