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26471-62-5

Basic Information
CAS No.: 26471-62-5
Name: Benzene,1,3-diisocyanatomethyl-
Molecular Structure:
Molecular Structure of 26471-62-5 (Benzene,1,3-diisocyanatomethyl-)
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: N/A
Appearance: clear colorless to pale yellow liquid
Hazard Symbols: N/A
Risk Codes: 26-36/37/38-40-42/43-52/53
Safety: 23-36/37/39-45
Transport Information: N/A
PSA: 58.86000
LogP: 1.92960
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Consensus Reports

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.

Standards and Recommendations

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

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.