1-isocyanato-4-(4-isocyanatophenoxy)benzene

• ChemBase ID: 150282
• Molecular Formular: C14H8N2O3
• Molecular Mass: 252.22492
• Monoisotopic Mass: 252.05349213
• SMILES: c1cc(ccc1N=C=O)Oc1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)Oc1ccc(cc1)N=C=O
• InChI: InChI=1S/C14H8N2O3/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18/h1-8H
• InChIKey: KDLIYVDINLSKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(4-isocyanatophenoxy)benzene
• IUPAC Traditional name: 1-isocyanato-4-(4-isocyanatophenoxy)benzene
• Synonyms: 4,4′-Oxybis(phenyl isocyanate); 4,4′-氧化双(苯基异氰酸酯)

Database IDs

• CAS Number: 4128-73-8
• MDL Number: MFCD00216648
• PubChem SID: 162244443; 24867558
• PubChem CID: 61332

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2926443
• LogD (pH = 7.4): 3.2926443
• Log P: 3.2926443
• Molar Refractivity: 70.4428 cm^3
• Polarizability: 25.287422 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C(lit.)
• Boiling Point: 196 °C/5 mmHg(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-26-36/37/38-42/43
• Safety Statements: 22-26-28-36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H317-H319-H330-H334-H335
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 96%
• Linear Formula: O(C6H4NCO)2

DETAILS

Sigma Aldrich - 440019

Packaging
5 g in glass bottle