1-(3-aminopropoxy)-2-fluorobenzene hydrochloride

• ChemBase ID: 250835
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1(c(OCCCN)cccc1)F.Cl
• Canonical SMILES: NCCCOc1ccccc1F.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c10-8-4-1-2-5-9(8)12-7-3-6-11;/h1-2,4-5H,3,6-7,11H2;1H
• InChIKey: VNHHRIANQPRJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-2-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-(3-aminopropoxy)-2-fluorobenzene hydrochloride
• Synonyms: 3-(2-fluorophenoxy)propan-1-amine hydrochloride

Database IDs

• CAS Number: 116735-67-2
• MDL Number: MFCD07688002
• PubChem SID: 164306745
• PubChem CID: 16265613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7950718
• LogD (pH = 7.4): -1.1966898
• Log P: 1.2212524
• Molar Refractivity: 45.5528 cm^3
• Polarizability: 17.713842 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%
• Salt Data: HCl