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

• ChemBase ID: 279078
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: C(#C)COc1cc(ccc1N)F.Cl
• Canonical SMILES: Nc1ccc(cc1OCC#C)F.Cl
• InChI: InChI=1S/C9H8FNO.ClH/c1-2-5-12-9-6-7(10)3-4-8(9)11;/h1,3-4,6H,5,11H2;1H
• InChIKey: FZKVYBFPAHBKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233589
• PubChem SID: 164334988
• PubChem CID: 54595126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3506681
• LogD (pH = 7.4): 1.3573477
• Log P: 1.3574336
• Molar Refractivity: 45.0182 cm^3
• Polarizability: 16.253654 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%