1-(2-aminopropoxy)-4-fluorobenzene hydrochloride

• ChemBase ID: 262016
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: O(c1ccc(F)cc1)CC(N)C.Cl
• Canonical SMILES: CC(COc1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-7(11)6-12-9-4-2-8(10)3-5-9;/h2-5,7H,6,11H2,1H3;1H
• InChIKey: DZFKSENVDGIYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopropoxy)-4-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminopropoxy)-4-fluorobenzene hydrochloride
• Synonyms: 1-(2-aminopropoxy)-4-fluorobenzene hydrochloride

Database IDs

• MDL Number: MFCD12913052
• PubChem SID: 164317926
• PubChem CID: 45791956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4125175
• LogD (pH = 7.4): -0.4937419
• Log P: 1.5778677
• Molar Refractivity: 45.1062 cm^3
• Polarizability: 17.713263 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.854

Product Information

• Purity: 95%