3-[(4-fluorophenyl)methoxy]aniline

• ChemBase ID: 31533
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: c1c(OCc2ccc(F)cc2)cccc1N
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)N
• InChI: InChI=1S/C13H12FNO/c14-11-6-4-10(5-7-11)9-16-13-3-1-2-12(15)8-13/h1-8H,9,15H2
• InChIKey: GRPRJKHUMLXCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methoxy]aniline
• IUPAC Traditional name: 3-[(4-fluorophenyl)methoxy]aniline
• Synonyms: 3-(4-Fluoro-benzyloxy)-phenylamine; 3-[(4-fluorobenzyl)oxy]aniline

Database IDs

• MDL Number: MFCD07801209
• PubChem SID: 160994840
• PubChem CID: 6486024

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8464813
• LogD (pH = 7.4): 2.8537304
• Log P: 2.8538237
• Molar Refractivity: 62.0506 cm^3
• Polarizability: 23.224606 Å^3
• Polar Surface Area: 35.25 Å^2

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.915

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%