1-nitro-4-phenoxybenzene

• ChemBase ID: 91155
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: O(c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
• InChIKey: JDTMUJBWSGNMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-phenoxybenzene
• IUPAC Traditional name: 4-nitro diphenyl ether
• Synonyms: 4-Nitrodiphenyl ether; 1-Nitro-4-phenoxybenzene; 4-Nitrodiphenyl ether; 4-Nitrophenyl phenyl ether; p-Nitrodiphenylether; p-NITRODIPHENYL ETHER; 1-硝基-4-苯氧基苯; 4-硝基二苯醚; 4-硝基苯基苯基醚; 4-硝基苯基二苯醚

Database IDs

• CAS Number: 620-88-2
• EC Number: 210-656-1
• MDL Number: MFCD00007320
• Beilstein Number: 2051911
• PubChem SID: 162077859; 24897355
• PubChem CID: 12110

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: 22.51194 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56 °C(lit.); 53-56°C
• Boiling Point: 320 °C(lit.); 320°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• RTECS: KO2680000
• German water hazard class: 3
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: O2NC6H4OC6H5

DETAILS

MP Biomedicals - 05216983

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N21901

Packaging
25 g in poly bottle