4-ethoxy-2-nitroaniline

• ChemBase ID: 89393
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: O(c1cc(c(cc1)N)[N+](=O)[O-])CC
• Canonical SMILES: CCOc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3
• InChIKey: ISFYBUAVOZFROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-nitroaniline
• IUPAC Traditional name: 4-ethoxy-2-nitroaniline
• Synonyms: 4-Ethoxy-2-nitroaniline; 2-Nitro-p-phenetidine; 4-Ethoxy-2-nitroaniline; 2-硝基对乙氧基苯胺; 4-乙氧基-2-硝基苯胺

Database IDs

• CAS Number: 616-86-4
• EC Number: 210-497-8
• MDL Number: MFCD00007153
• PubChem SID: 162076273; 24851458
• PubChem CID: 69229

CALCULATED PROPERTIES

• Acid pKa: 17.077225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9334362
• LogD (pH = 7.4): 1.9334407
• Log P: 1.9334407
• Molar Refractivity: 49.2949 cm^3
• Polarizability: 17.740622 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C; 111-113 °C(lit.); 111-113°C
• Hydrophobicity(logP): 2.395

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: C2H5OC6H3(NO2)NH2

DETAILS

MP Biomedicals - 05220927

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190721

Packaging
5 g in glass bottle