CAS 91-08-7 Tolylene-2,6-diisocyanate - Materials / Alfa Chemistry

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Monomers

Tolylene-2,6-diisocyanate

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Catalog Number

ACM91087

Product Name

Tolylene-2,6-diisocyanate

Structure

CAS

91-08-7

Category

Monomers

Description

Toluene-2,6-diisocyanate is a liquid. Used in the manufacture of polyurethane foams, elastomers, and coatings; crosslinking agent for nylon 6. (EPA, 1998);Liquid;CLEAR SLIGHTLY YELLOW SOLUTION WITH CHARACTERISTIC ODOUR.;Colorless to pale-yellow solid or liquid with a pungent odor.

IUPAC Name

1,3-diisocyanato-2-methylbenzene

Molecular Weight

174.16g/mol

Molecular Formula

C9H6N2O2;C9H6N2O2

Canonical SMILES

CC1=C(C=CC=C1N=C=O)N=C=O

InChI

InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3

InChI Key

RUELTTOHQODFPA-UHFFFAOYSA-N

Boiling Point

264 to 271 °F at 18 mm Hg (EPA, 1998);at 101.3kPa: 252-255 °C;264-271°F

Melting Point

68 to 72 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998);18.3 °C;18.3 °C;4 - 10 °C;68-72°F

Flash Point

270 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998)

Density

1.22 at 77 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998);1.22;Relative density (water = 1): 1.22 (20 °C);1.2244 at 68°F

Solubility

Reaction (NTP, 1992);Decomposes in water;Soluble in acetone, benzene;Solubility in water, mg/l at 25 °C: 124

Color/Form

Colorless to yellow liquid ... turns pale yellow on exposure to air

Complexity

239

Covalently-Bonded Unit Count

EC Number

202-039-0;247-722-4;500-299-2

Exact Mass

174.042927g/mol

Formal Charge

Heavy Atom Count

ICSC Number

1783

Log P

log Kow = 3.74 (est);3.43 (technical grade)

MeSH Entry Terms

2,6-diisocyanatotoluene;2,6-diisocyanatotoluene monoformate;2,6-diisocyanatotoluene, conjugate diacid;2,6-TDI;2,6-toluene diisocyanate;2,6-toluene-diisocyanate;toluene 2,6-diisocyanate

Monoisotopic Mass

174.042927g/mol

Odor

Pungent

Other Experimental

BP: 129-133 °C at 18 mm Hg;Conversion factor: mg/cu m = 7.12 X ppm;Hydroxyl radical reaction rate constant = 6.26X10-12 cu cm/molec-sec at 25 °C (est);VP: 0.5 mm Hg at 25 °C /80% 2,4:20% 2,6/;MISCIBLE WITH ALCOHOL, ETHER, ACETONE /80% 2,4:20% 2,6/;MISCIBLE WITH CARBON TETRACHLORIDE /80% 2,4:20% 2,6/;MISCIBLE WITH BENZENE, KEROSENE /80% 2,4:20% 2,6/;Specific gravity: 1.22 at 25 °C; BP: 250 °C; FP: 11.3-13.5 °C /80% 2,4:20% 2,6/

Refractive Index

Index of refraction: 1.5708 at 20 °C/D

Rotatable Bond Count

RTECS Number

CZ6310000

UNII

78243HXH5O

UN Number

2078;2078;2078

Vapor Density

Vapor Pressure

0.5 mm Hg at 77 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998);0.02 mmHg;2.09X10-2 mm Hg at 25 °C;Vapor pressure, Pa at 20 °C: 1.4 - 1.5;0.5 mmHg at 77°F for 80% 2,4:20%; 2,6 TDI mixture

Viscosity

2.221 mm2/s at 20 °C

XLogP3

3.9

MSDS

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COA

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Spec Sheet

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