4-[(2-fluorophenyl)methoxy]aniline hydrochloride

• ChemBase ID: 266111
• Molecular Formular: C13H13ClFNO
• Molecular Mass: 253.6998232
• Monoisotopic Mass: 253.06696994
• SMILES: c1(c(F)cccc1)COc1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)OCc1ccccc1F.Cl
• InChI: InChI=1S/C13H12FNO.ClH/c14-13-4-2-1-3-10(13)9-16-12-7-5-11(15)6-8-12;/h1-8H,9,15H2;1H
• InChIKey: WMDZKSGXNSTUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methoxy]aniline hydrochloride
• IUPAC Traditional name: 4-[(2-fluorophenyl)methoxy]aniline hydrochloride
• Synonyms: 4-[(2-fluorophenyl)methoxy]aniline hydrochloride

Database IDs

• MDL Number: MFCD15209590
• PubChem SID: 164322021
• PubChem CID: 47002592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.774857
• LogD (pH = 7.4): 2.8527336
• Log P: 2.8538237
• Molar Refractivity: 62.0506 cm^3
• Polarizability: 23.223228 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%