3-ethoxyaniline

• ChemBase ID: 110826
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: CCOc1cccc(N)c1
• Canonical SMILES: CCOc1cccc(c1)N
• InChI: InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3
• InChIKey: WEZAHYDFZNTGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxyaniline
• IUPAC Traditional name: 3-ethoxyaniline
• Synonyms: 3-Ethoxyaniline; m-Phenetidine; 3-Ethoxyaniline; 3-ethoxyaniline; m-PHENETIDINE; 3-乙氧基苯胺; 间氨基苯乙醚; 3-乙氧基苯胺

Database IDs

• CAS Number: 621-33-0; 536-90-3
• EC Number: 210-680-2
• MDL Number: MFCD00007785
• Beilstein Number: 971028
• PubChem SID: 162096007; 24851656
• PubChem CID: 12120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3290625
• LogD (pH = 7.4): 1.3432723
• Log P: 1.3434565
• Molar Refractivity: 41.9702 cm^3
• Polarizability: 15.830216 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 248 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.566(lit.)
• Hydrophobicity(logP): 1.533

Safety Information

• RTECS: SI5400000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2311
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-33; R:22
• Safety Statements: 28-36/37/39-45; S:36/37/39
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• 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: 95%; 98%
• Linear Formula: C2H5OC6H4NH2

DETAILS

MP Biomedicals - 05216479

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 194492

Packaging
10 g in glass bottle