2-ethenylaniline

• ChemBase ID: 294201
• Molecular Formular: C8H9N
• Molecular Mass: 119.16376
• Monoisotopic Mass: 119.07349929
• SMILES: Nc1ccccc1C=C
• Canonical SMILES: C=Cc1ccccc1N
• InChI: InChI=1S/C8H9N/c1-2-7-5-3-4-6-8(7)9/h2-6H,1,9H2
• InChIKey: KURPPWHPIYBYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenylaniline
• IUPAC Traditional name: 2-ethenylaniline
• Synonyms: 2-Vinylaniline

Database IDs

• CAS Number: 3867-18-3
• MDL Number: MFCD00023237
• PubChem SID: 180679732
• PubChem CID: 10351689

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8545552
• LogD (pH = 7.4): 1.8806784
• Log P: 1.881022
• Molar Refractivity: 40.4447 cm^3
• Polarizability: 15.038867 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%