2-[2-(difluoromethoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 278528
• Molecular Formular: C9H12ClF2NO
• Molecular Mass: 223.6474864
• Monoisotopic Mass: 223.05754813
• SMILES: O(C(F)F)c1c(CCN)cccc1.Cl
• Canonical SMILES: NCCc1ccccc1OC(F)F.Cl
• InChI: InChI=1S/C9H11F2NO.ClH/c10-9(11)13-8-4-2-1-3-7(8)5-6-12;/h1-4,9H,5-6,12H2;1H
• InChIKey: FIHUHNHPUCUQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(difluoromethoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(difluoromethoxy)phenyl]ethanamine hydrochloride
• Synonyms: 2-[2-(difluoromethoxy)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982585
• PubChem SID: 164334438
• PubChem CID: 54594909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84747463
• LogD (pH = 7.4): -0.067833185
• Log P: 2.1567624
• Molar Refractivity: 45.7585 cm^3
• Polarizability: 17.44682 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%