2-(benzyloxy)-5-fluoroaniline hydrochloride

• ChemBase ID: 241774
• Molecular Formular: C13H13ClFNO
• Molecular Mass: 253.6998232
• Monoisotopic Mass: 253.06696994
• SMILES: c1(cc(ccc1OCc1ccccc1)F)N.Cl
• Canonical SMILES: Fc1ccc(c(c1)N)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H12FNO.ClH/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10;/h1-8H,9,15H2;1H
• InChIKey: ZRSMWFYDPYYZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-fluoroaniline hydrochloride
• IUPAC Traditional name: 2-(benzyloxy)-5-fluoroaniline hydrochloride
• Synonyms: 2-(benzyloxy)-5-fluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD22565918
• PubChem SID: 164297684
• PubChem CID: 71756868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8514583
• LogD (pH = 7.4): 2.8537939
• Log P: 2.8538237
• Molar Refractivity: 62.0506 cm^3
• Polarizability: 23.225908 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.306

Product Information

• Purity: 95%