2-(2,3-difluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 273689
• Molecular Formular: C8H10ClF2N
• Molecular Mass: 193.6215064
• Monoisotopic Mass: 193.04698345
• SMILES: c1(c(F)cccc1CCN)F.Cl
• Canonical SMILES: NCCc1cccc(c1F)F.Cl
• InChI: InChI=1S/C8H9F2N.ClH/c9-7-3-1-2-6(4-5-11)8(7)10;/h1-3H,4-5,11H2;1H
• InChIKey: LYOKBIKFTIFLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,3-difluorophenyl)ethanamine hydrochloride
• Synonyms: 2-(2,3-difluorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18785538
• PubChem SID: 164329599
• PubChem CID: 54592902

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3258759
• LogD (pH = 7.4): -0.4871767
• Log P: 1.6730794
• Molar Refractivity: 39.7192 cm^3
• Polarizability: 14.825746 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%