3-ethenylaniline

• ChemBase ID: 111644
• Molecular Formular: C8H9N
• Molecular Mass: 119.16376
• Monoisotopic Mass: 119.07349929
• SMILES: Nc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)N
• InChI: InChI=1S/C8H9N/c1-2-7-4-3-5-8(9)6-7/h2-6H,1,9H2
• InChIKey: IFSSSYDVRQSDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenylaniline
• IUPAC Traditional name: 3-ethenylaniline
• Synonyms: m-AMINOSTYRENE; 3-Aminostyrene; 3-Vinylaniline; 3-Vinylaniline; 3-氨基苯乙烯; 3-乙烯基苯胺

Database IDs

• CAS Number: 15411-43-5
• MDL Number: MFCD00017105
• PubChem SID: 24879895; 162106544
• PubChem CID: 4260041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8429788
• LogD (pH = 7.4): 1.8805214
• Log P: 1.881022
• Molar Refractivity: 40.4447 cm^3
• Polarizability: 15.038486 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Density: 1.051 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.611(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Contains: KOH as inhibitor
• Linear Formula: CH2=CHC6H4NH2

DETAILS

MP Biomedicals - 05220182

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 560839

Packaging
1, 5 g in glass bottle