2,4-diisocyanato-1-methylbenzene

• ChemBase ID: 104720
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: Cc1c(cc(cc1)N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)N=C=O)C
• InChI: InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
• InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diisocyanato-1-methylbenzene
• IUPAC Traditional name: TDI; toluene diisocyanate
• Synonyms: TOLUENE, 2,4-DIISOCYANATE; TDI; 2,4-Diisocyanatotoluene; 4-Methyl-1,3-phenylene diisocyanate; 4-Methyl-m-phenylene diisocyanate; Tolylene-2,4-diisocyanate; 4-Methyl-m-phenylene diisocyante; Tolylene-2,4-diisocyanate; Toluene-2,4-diisocyanate; TOLYLENE 2,4-DIISOCYANATE; 4-METHYL-m-PHENYLENE DIISOTHIOCYANATE; Tolylene diisocyanate; Methyl phenylene diisocyanate; Toluene diisocyanate; Toluene 2,4-diisocyanate; 2,4-TDI; Tolylene 2,4-diisocyanate; Toluene 2,4-diisocyanate; 2,4-二异氰酸甲苯酯; 4-甲基-1,3-亚苯基二异氰酸酯; 二异氰酸甲苯酯; 甲苯-2,4-二异氰酸酯; 甲苯-2,4-二异氰酸酯; 2,4-二异氰酸基甲苯; 4-甲基-间亚苯基二异氰酸酯

Database IDs

• CAS Number: 584-84-9
• EC Number: 247-722-4; 209-544-5
• MDL Number: MFCD00002011
• Beilstein Number: 744602
• Merck Index: 149530
• PubChem SID: 24889287; 24900183; 24860076; 24867680; 162091691; 24852980
• PubChem CID: 11443
• CHEBI ID: 53556
• CHEMBL: 1086446
• Chemspider ID: 13835351
• Wikipedia Title: Toluene_diisocyanate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3057785
• LogD (pH = 7.4): 2.3057785
• Log P: 2.3057785
• Molar Refractivity: 49.2432 cm^3
• Polarizability: 16.751617 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Reacts in water
• Apperance: Colorless to pale yellow, liquid; Liquid
• Melting Point: 19.5-21.5 °C(lit.); 19.5-21.5°C; 20-22 °C(lit.); 21.8 °C (295.0 K); 4°C
• Boiling Point: 115-120 °C/10 mmHg(lit.); 124-126 °C/18 mmHg(lit.); 251 °C (524 K); 251 °C(lit.); 251°C; 253°C; 253-255°C
• Flash Point: 127 °C; 132 °C; 132°C (270°F); 269.6 °F; 270 °F
• Auto Ignition Point: >1148 °F
• Density: 1.21 g/mL at 20 °C; 1.214 g/cm^3, liquid; 1.214 g/mL at 25 °C; 1.22 g/ml; 1.22 g/mL at 20 °C(lit.); 1.225; 1.225 g/mL at 25 °C
• Refractive Index: 1.567; n20/D 1.567; n20/D 1.568(lit.)
• Vapor Pressure: 0.03 mmHg ( 25 °C)
• Vapor Density: 6 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: CZ6300000
• European Hazard Symbols: Carc. Cat. 3; Highly toxic (T+); Very toxic (T+)
• UN Number: 2078; UN2078
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26-36/37/38-40-42/43-52/53; R:26-36/37/38-40-42/43-52/53; R26, R36/37/38, R40,; R42/43, R52/53
• Safety Statements: 23-36/37-45-61; S:23-45-61-36/37; S1/2, S23, S36/37, S45, S61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  1

  3

  1
• Explode Limits: 9.5 %
• GHS Hazard statements: H315-H317-H319-H330-H334-H335-H351-H412; H330-H315-H319-H317-H335-H334-H351-H402-H412
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310; P260-P304+P340-P305+P351+P338-P320-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2078 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); ≥98.0% (GC); 80%; 95%; tech. 80%, remainder 2,6-diisocyanate
• Grade: analytical standard; analytical standard, for environmental analysis; for electron microscopy; purum; technical; technical grade
• Packaging: ampule of 1000 mg
• Impurities: 4% 2,6-isomer
• Linear Formula: CH3C6H3(NCO)2
• Empirical Formula (Hill Notation): C9H6N2O2

DETAILS

MP Biomedicals - 02156945

(4-Methyl-m-phenylene diisocyanate)

MP Biomedicals - 05216082

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05201823

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 89870

Other Notes
Reagent for covalent protein crosslinking1; For the immobilization of antibodies to a plastic surface for RIA2

Sigma Aldrich - 216836

Other Notes
Remainder tolylene 2,6-diisocyanate
Packaging
1 kg in glass bottle
50, 250 g in glass bottle

Sigma Aldrich - T39853

Application
Employed in the preparation of polyurethanes1 and macrocyclic crown ethers.2
Packaging
100, 250 g in glass bottle

Sigma Aldrich - 89871

Caution
may become turbid on storage