1-nitro-2-phenoxybenzene

• ChemBase ID: 91132
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: O(c1ccccc1)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
• InChIKey: VNHGETRQQSYUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-phenoxybenzene
• IUPAC Traditional name: benzene, 1-nitro-2-phenoxy-
• Synonyms: 2-Phenoxynitrobenzene; 2-Nitrodiphenyl ether; o-NITROPHENYL PHENYL ETHER; 2-Nitrodiphenyl ether; 2-Nitrophenyl phenyl ether; 2-硝基苯基 苯基 醚; 2-硝基联苯基醚; 2-硝基苯基苯基醚

Database IDs

• CAS Number: 2216-12-8
• EC Number: 218-684-6
• MDL Number: MFCD00035744
• Beilstein Number: 2051914
• PubChem SID: 24886536; 162077836
• PubChem CID: 16661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4135172
• LogD (pH = 7.4): 3.4135172
• Log P: 3.4135172
• Molar Refractivity: 58.6193 cm^3
• Polarizability: 22.51527 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108 °C/0.01 mmHg(lit.); 184°C/8mm
• Flash Point: 109 °C; 181°C(358°F); 228.2 °F
• Density: 1.230; 1.241 g/mL at 20 °C(lit.)
• Refractive Index: 1.6 00; n20/D 1.600

Safety Information

• Storage Warning: Irritant
• RTECS: KO2650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38
• Safety Statements: 23-24/25; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0%; ≥99.0% (GC); 99%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C12H9NO3

DETAILS

MP Biomedicals - 05204672

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 73307

General description
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Other Notes
Plasticizer in polymer membrane neutral carrier-based ion-selective electrodes1,2,3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH