3-ethylaniline

• ChemBase ID: 10715
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: c1cc(cc(c1)N)CC
• Canonical SMILES: CCc1cccc(c1)N
• InChI: InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3
• InChIKey: AMKPQMFZCBTTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylaniline
• IUPAC Traditional name: m-ethylaniline
• Synonyms: 3-Ethylaniline; m-ETHYLANILINE; 3-Ethylaniline; 3-乙基苯胺

Database IDs

• CAS Number: 587-02-0
• EC Number: 209-594-8
• MDL Number: MFCD00007818
• Beilstein Number: 636282
• PubChem SID: 160974022; 24850503; 24845419
• PubChem CID: 11475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0210867
• LogD (pH = 7.4): 2.1011856
• Log P: 2.10231
• Molar Refractivity: 40.4006 cm^3
• Polarizability: 15.109413 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8 °C(lit.)
• Boiling Point: 212 °C(lit.); 212°C
• Flash Point: 185 °F; 85 °C
• Density: 0.975 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.555(lit.); n20/D 1.556

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• RTECS: BX9770000
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%
• Grade: technical
• Linear Formula: C2H5C6H4NH2

DETAILS

Sigma Aldrich - 175498

Packaging
10, 50 g in glass bottle