1,4-diisocyanato-2-methylbenzene

• ChemBase ID: 137914
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: Cc1cc(ccc1N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)C)N=C=O
• InChI: InChI=1S/C9H6N2O2/c1-7-4-8(10-5-12)2-3-9(7)11-6-13/h2-4H,1H3
• InChIKey: DKBHJZFJCDOGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diisocyanato-2-methylbenzene
• IUPAC Traditional name: 1,4-diisocyanato-2-methylbenzene
• Synonyms: Tolylene 2,5-diisocyanate; 2,5-二异氰酸甲苯酯

Database IDs

• CAS Number: 614-90-4
• MDL Number: MFCD00037049
• PubChem SID: 24871517; 162232174
• PubChem CID: 4302460

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: 16.751642 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39 °C(lit.)
• Boiling Point: 138-139 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-46-26-42/43
• Safety Statements: 53-22-26-28-38-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H330-H350
• GHS Precautionary statements: P201-P260-P280-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: CH3C6H3(NCO)2

DETAILS

Sigma Aldrich - 478490

Packaging
1 g in glass bottle