3-[(3-fluorophenyl)methoxy]aniline

• ChemBase ID: 18273
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: c1c(OCc2cc(F)ccc2)cccc1N
• Canonical SMILES: Nc1cccc(c1)OCc1cccc(c1)F
• InChI: InChI=1S/C13H12FNO/c14-11-4-1-3-10(7-11)9-16-13-6-2-5-12(15)8-13/h1-8H,9,15H2
• InChIKey: NWPMKTZBYHTHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056161
• PubChem SID: 160981580
• PubChem CID: 6486023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8464808
• LogD (pH = 7.4): 2.8537304
• Log P: 2.8538237
• Molar Refractivity: 62.0506 cm^3
• Polarizability: 23.224586 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 216°C
• Hydrophobicity(logP): 2.915

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%