4-ethoxyaniline

• ChemBase ID: 20111
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(N)ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N
• InChI: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3
• InChIKey: IMPPGHMHELILKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxyaniline
• IUPAC Traditional name: P-ethoxyaniline
• Synonyms: 4-Ethoxyaniline; 4-Phenetidine; 4-Aminophenetole; 4-Ethoxyaniline; p-Phenetidine; 4-Ethoxyaniline; p-Phenetidine; 4-Ethoxybenzenamine; 1-Amino-4-ethoxybenzene; 4-Ethoxyphenylamine; NSC 3116; p-Aminophenetole; p-Ethoxyaniline; p-Ethoxyphenylamine; p-Phenetidin; p-PHENETIDINE; 4-乙氧基苯胺; 对氨基苯乙醚; 4-乙氧基苯胺; 氨基苯乙醚

Database IDs

• CAS Number: 156-43-4
• EC Number: 205-855-5
• MDL Number: MFCD00007865
• Beilstein Number: 606666
• Merck Index: 147228
• PubChem SID: 160983418; 24898204
• PubChem CID: 9076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1914701
• LogD (pH = 7.4): 1.3411663
• Log P: 1.3434565
• Molar Refractivity: 41.9702 cm^3
• Polarizability: 15.829006 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Yellow Oil
• Melting Point: 2.4°C; 2-4°C; 2-5 °C(lit.); 2-5°C
• Boiling Point: 250 °C(lit.); 250°C; 254°C
• Flash Point: 115°C(239°F); 140 °C; 140°C; 284 °F
• Density: 1.06 g/ml; 1.063; 1.065; 1.065 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; n20/D 1.559(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Air Sensitive; IRRITANT; Toxic/Harmful/Air Sensitive/Light Sensitive/Store under Argon
• RTECS: SI6465500
• European Hazard Symbols: Toxic (T); X; Harmful (Xn)
• UN Number: 2311; UN2311
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36-43-68; R:23/24/25-33
• Safety Statements: 36/37-46; S:28-45-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H319-H332-H334; H341-H302-H312-H332-H319-H317
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2311 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: C2H5OC6H4NH2

DETAILS

MP Biomedicals - 05217730

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P14815

Packaging
100, 500 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P14815.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - P296300

A toxic metabolite of Phenacetin (P294580) which exhibits high renal toxicity. p-Phenetidine also reduced COX-1 and COX-2 expression in neutrophils.

REFERENCES

• Green, C., et al.: Br. Med. J., 1, 162 (1969)
• Nelson, S., et al.: J. Med. Chem., 25, 753 (1969)
• Nicholls, A., et al.: Xenobiotica, 27, 1175 (1969)