2-{[(4-fluorophenyl)amino]methyl}phenol

• ChemBase ID: 232461
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: c1(CNc2ccc(F)cc2)c(O)cccc1
• Canonical SMILES: Fc1ccc(cc1)NCc1ccccc1O
• InChI: InChI=1S/C13H12FNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2
• InChIKey: JKTBLHUOEYLYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(4-fluorophenyl)amino]methyl}phenol
• Synonyms: 2-[(4-Fluoro-phenylamino)-methyl]-phenol

Database IDs

• MDL Number: MFCD00020058
• PubChem SID: 164288371
• PubChem CID: 855073

CALCULATED PROPERTIES

• Acid pKa: 9.230775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9985855
• LogD (pH = 7.4): 3.003166
• Log P: 3.0096338
• Molar Refractivity: 63.0617 cm^3
• Polarizability: 23.154522 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.817

Product Information

• Purity: 95%