1-(2-aminoethoxy)-2,4-difluorobenzene hydrochloride

• ChemBase ID: 271266
• Molecular Formular: C8H10ClF2NO
• Molecular Mass: 209.6209064
• Monoisotopic Mass: 209.04189807
• SMILES: c1(cc(ccc1OCCN)F)F.Cl
• Canonical SMILES: NCCOc1ccc(cc1F)F.Cl
• InChI: InChI=1S/C8H9F2NO.ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;/h1-2,5H,3-4,11H2;1H
• InChIKey: ZMBMIFNZXNWKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2,4-difluorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2,4-difluorobenzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-2,4-difluorobenzene hydrochloride

Database IDs

• MDL Number: MFCD17977117
• PubChem SID: 164327176
• PubChem CID: 50988735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6575923
• LogD (pH = 7.4): -0.5518988
• Log P: 1.3039947
• Molar Refractivity: 40.9038 cm^3
• Polarizability: 15.638312 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%