4-(prop-2-yn-1-yloxy)aniline

• ChemBase ID: 271868
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#C)COc1ccc(N)cc1
• Canonical SMILES: C#CCOc1ccc(cc1)N
• InChI: InChI=1S/C9H9NO/c1-2-7-11-9-5-3-8(10)4-6-9/h1,3-6H,7,10H2
• InChIKey: FPLSLCJCSKFAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-yn-1-yloxy)aniline
• IUPAC Traditional name: 4-(prop-2-yn-1-yloxy)aniline
• Synonyms: 4-(prop-2-yn-1-yloxy)aniline; 4-(2-propyn-1-yloxy)aniline

Database IDs

• CAS Number: 26557-78-8
• MDL Number: MFCD12823190
• PubChem SID: 164327778
• PubChem CID: 12668862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1065103
• LogD (pH = 7.4): 1.2131847
• Log P: 1.2147317
• Molar Refractivity: 44.8018 cm^3
• Polarizability: 16.571302 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%