1-ethoxy-4-nitrobenzene

• ChemBase ID: 91139
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])CC
• Canonical SMILES: CCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
• InChIKey: NWPKEYHUZKMWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-nitrobenzene
• IUPAC Traditional name: P-nitrophenetole
• Synonyms: 4-Nitrophenetole; 1-Ethoxy-4-nitrobenzene; 1-Ethoxy-4-nitrobenzene; 4-Nitrophenetole; p-NITROPHENETOLE; 1-乙氧基-4-硝基苯; 4-硝基苯乙醚

Database IDs

• CAS Number: 100-29-8
• EC Number: 202-837-9
• MDL Number: MFCD00007330
• Beilstein Number: 972473
• PubChem SID: 162077843
• PubChem CID: 7495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1123667
• LogD (pH = 7.4): 2.1123667
• Log P: 2.1123667
• Molar Refractivity: 44.5945 cm^3
• Polarizability: 16.576433 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-59 °C(lit.); 57.5°C
• Boiling Point: 112-115 °C/3 mmHg(lit.); 283°C
• Density: 1.14 g/ml

Safety Information

• Storage Warning: Irritant
• RTECS: DA0600000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: O2NC6H4OC2H5

DETAILS

MP Biomedicals - 05216384

MP Biomedicals Rare Chemical collection