4-(benzyloxy)-3-fluoroaniline hydrochloride

• ChemBase ID: 20423
• Molecular Formular: C13H13ClFNO
• Molecular Mass: 253.6998232
• Monoisotopic Mass: 253.06696994
• SMILES: Nc1cc(c(cc1)OCc1ccccc1)F.Cl
• Canonical SMILES: Nc1ccc(c(c1)F)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H12FNO.ClH/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10;/h1-8H,9,15H2;1H
• InChIKey: GWWCZRDLDLFAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-fluoroaniline hydrochloride
• IUPAC Traditional name: 4-(benzyloxy)-3-fluoroaniline hydrochloride
• Synonyms: 4-(Benzyloxy)-3-fluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD09910240
• PubChem SID: 160983730
• PubChem CID: 23340470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.838084
• LogD (pH = 7.4): 2.853622
• Log P: 2.8538237
• Molar Refractivity: 62.0506 cm^3
• Polarizability: 23.22419 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false