1-(2-aminoethoxy)-2-fluorobenzene hydrochloride

• ChemBase ID: 143745
• Molecular Formular: C8H11ClFNO
• Molecular Mass: 191.6304432
• Monoisotopic Mass: 191.05131988
• SMILES: c1ccc(c(c1)OCCN)F.Cl
• Canonical SMILES: NCCOc1ccccc1F.Cl
• InChI: InChI=1S/C8H10FNO.ClH/c9-7-3-1-2-4-8(7)11-6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: SKZQQAPLSWJXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2-fluorobenzene hydrochloride
• Synonyms: 2-(2-Fluorophenoxy)ethanamine hydrochloride; 2-(2-fluorophenoxy)ethanamine hydrochloride

Database IDs

• CAS Number: 120351-90-8
• MDL Number: MFCD06149946
• PubChem SID: 162237962
• PubChem CID: 17381700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8002943
• LogD (pH = 7.4): -0.6946007
• Log P: 1.1612927
• Molar Refractivity: 40.6874 cm^3
• Polarizability: 15.878671 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.345

Product Information

• Purity: 95%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C8H11ClFNO

DETAILS

Sigma Aldrich - CBR00831

Other Notes
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