1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene

• ChemBase ID: 150426
• Molecular Formular: C16H12N2O4
• Molecular Mass: 296.27748
• Monoisotopic Mass: 296.07970687
• SMILES: COc1cc(ccc1N=C=O)c1ccc(c(c1)OC)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O
• InChI: InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3
• InChIKey: QZWKEPYTBWZJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
• IUPAC Traditional name: 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
• Synonyms: 3,3′-Dimethoxy-4,4′-biphenylene diisocyanate; 3,3′-二甲氧基-4,4′-联苯二异氰酸酯

Database IDs

• CAS Number: 91-93-0
• MDL Number: MFCD00013847
• PubChem SID: 24867559; 162244587
• PubChem CID: 7069

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.12424
• LogD (pH = 7.4): 3.12424
• Log P: 3.12424
• Molar Refractivity: 82.2646 cm^3
• Polarizability: 30.928915 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.)
• Flash Point: 170.6 °F; 77 °C

Safety Information

• RTECS: NQ8800000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 85%
• Grade: technical grade
• Impurities: <15% toluene
• Linear Formula: [-C6H3(OCH3)NCO]2

DETAILS

Sigma Aldrich - 440027

Packaging
10 g in glass bottle