1-isocyanato-2-phenoxybenzene

• ChemBase ID: 147836
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1ccc(cc1)Oc1ccccc1N=C=O
• Canonical SMILES: O=C=Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
• InChIKey: KCHQIPPONLLUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-phenoxybenzene
• IUPAC Traditional name: 1-isocyanato-2-phenoxybenzene
• Synonyms: 2-Phenoxyphenyl isocyanate; 1-isocyanato-2-phenoxybenzene; 2-苯氧基苯基异氰酸酯

Database IDs

• CAS Number: 59377-20-7
• MDL Number: MFCD00673047
• PubChem SID: 162242019; 24872273
• PubChem CID: 2733389

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: 22.961851 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.168 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.588(lit.)
• Hydrophobicity(logP): 2.013

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: 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: 95%; 98%
• Linear Formula: C6H5OC6H4NCO

DETAILS

Sigma Aldrich - 487430

Packaging
1 g in glass bottle