4-{[(4-fluorophenyl)imino]methyl}phenol

• ChemBase ID: 795680
• Molecular Formular: C13H10FNO
• Molecular Mass: 215.2230032
• Monoisotopic Mass: 215.07464217
• SMILES: c1(ccc(cc1)C=Nc1ccc(cc1)F)O
• Canonical SMILES: Oc1ccc(cc1)C=Nc1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO/c14-11-3-5-12(6-4-11)15-9-10-1-7-13(16)8-2-10/h1-9,16H
• InChIKey: VNNJGDYPPLXJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-fluorophenyl)imino]methyl}phenol
• IUPAC Traditional name: 4-{[(4-fluorophenyl)imino]methyl}phenol
• Synonyms: 4-(((4-Fluorophenyl)iMino)Methyl)phenol

Database IDs

• CAS Number: 3382-63-6

CALCULATED PROPERTIES

• Acid pKa: 9.18091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.685772
• LogD (pH = 7.4): 3.6795442
• Log P: 3.6866434
• Molar Refractivity: 63.5849 cm^3
• Polarizability: 22.71221 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%