2-amino-2-(3-fluorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 275391
• Molecular Formular: C8H11ClFNO
• Molecular Mass: 191.6304432
• Monoisotopic Mass: 191.05131988
• SMILES: c1(cc(F)ccc1)C(N)CO.Cl
• Canonical SMILES: OCC(c1cccc(c1)F)N.Cl
• InChI: InChI=1S/C8H10FNO.ClH/c9-7-3-1-2-6(4-7)8(10)5-11;/h1-4,8,11H,5,10H2;1H
• InChIKey: VJMNCZRJJLXISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-fluorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(3-fluorophenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(3-fluorophenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18917342
• PubChem SID: 164331301
• PubChem CID: 54593657

CALCULATED PROPERTIES

• Acid pKa: 15.002038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2907622
• LogD (pH = 7.4): -0.9705391
• Log P: 0.61138123
• Molar Refractivity: 40.7103 cm^3
• Polarizability: 15.819026 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.336

Product Information

• Purity: 95%