3-(2-phenylethynyl)aniline

• ChemBase ID: 253621
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: C(#Cc1ccccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C#Cc1ccccc1
• InChI: InChI=1S/C14H11N/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,15H2
• InChIKey: BOKCJGOOHNNDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethynyl)aniline
• IUPAC Traditional name: 3-(2-phenylethynyl)aniline
• Synonyms: 3-(phenylethynyl)aniline

Database IDs

• MDL Number: MFCD08701708
• PubChem SID: 164309531
• PubChem CID: 13431773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2524526
• LogD (pH = 7.4): 3.265224
• Log P: 3.2653892
• Molar Refractivity: 58.595 cm^3
• Polarizability: 23.703133 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%