2-amino-2-(2,6-difluorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 275313
• Molecular Formular: C8H10ClF2NO
• Molecular Mass: 209.6209064
• Monoisotopic Mass: 209.04189807
• SMILES: c1(c(F)cccc1F)C(N)CO.Cl
• Canonical SMILES: OCC(c1c(F)cccc1F)N.Cl
• InChI: InChI=1S/C8H9F2NO.ClH/c9-5-2-1-3-6(10)8(5)7(11)4-12;/h1-3,7,12H,4,11H2;1H
• InChIKey: MFSSAKCSXPXIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,6-difluorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(2,6-difluorophenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(2,6-difluorophenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18917323
• PubChem SID: 164331223
• PubChem CID: 54593626

CALCULATED PROPERTIES

• Molar Refractivity: 40.9267 cm^3
• Polarizability: 15.581535 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.82019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8307402
• LogD (pH = 7.4): -0.17222951
• Log P: 0.75408316

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%