1-isocyanato-4-phenoxybenzene

• ChemBase ID: 139878
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1ccc(cc1)Oc1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12/h1-9H
• InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-phenoxybenzene
• IUPAC Traditional name: 1-isocyanato-4-phenoxybenzene
• Synonyms: 4-Phenoxyphenyl isocyanate; 4-Isocyanatodiphenyl ether; 4-苯氧基苯基异氰酸酯

Database IDs

• CAS Number: 59377-19-4
• MDL Number: MFCD00013876
• Beilstein Number: 393196
• PubChem SID: 162234125; 24871587
• PubChem CID: 2734896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3830886
• LogD (pH = 7.4): 3.3830886
• Log P: 3.3830886
• Molar Refractivity: 61.3708 cm^3
• Polarizability: 22.95886 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170°C/3mm; 170 °C/3 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.169; 1.169 g/mL at 25 °C(lit.)
• Refractive Index: 1.5950; n20/D 1.595(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: C6H5OC6H4NCO

DETAILS

Sigma Aldrich - 478970

Packaging
1 g in glass bottle