1,3-diisocyanato-2-methylbenzene

• ChemBase ID: 145467
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: Cc1c(cccc1N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1C)N=C=O
• InChI: InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
• InChIKey: RUELTTOHQODFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diisocyanato-2-methylbenzene
• IUPAC Traditional name: 2,6-toluene diisocyanate
• Synonyms: 2-Methyl-m-phenylene diisocyanate; Tolylene-2,6-diisocyanate; Toluene-2,6-diisocyanate; Tolylene-2,6-diisocyanate; 2,6-TDI; 2-甲基-间亚苯基二异氰酸酯; 2,6-二异氰酸甲苯酯; 甲苯-2,6-二异氰酸酯; 2,6-二异氰酸甲苯酯

Database IDs

• CAS Number: 91-08-7
• EC Number: 202-039-0
• MDL Number: MFCD00002010
• Beilstein Number: 2211546
• PubChem SID: 24853409; 24860270; 162239672
• PubChem CID: 7040

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: 16.753 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13°C
• Boiling Point: 129-133 °C/18 mmHg(lit.); 129-133°C/18mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Auto Ignition Point: >1148 °F
• Density: 1.225 g/mL at 25 °C(lit.); 1.226
• Refractive Index: 1.5708; n20/D 1.571(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: CZ6310000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2078; UN2078
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26-36/37/38-40-42/43-52/53
• Safety Statements: 23-36/37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• 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-P280H-P273-P305+P351+P338-P304+P340-P310
• 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: 97%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3C6H3(NCO)2

DETAILS

Sigma Aldrich - 223867

Packaging
1, 5 g in glass bottle