2-amino-1-(2-chloro-6-fluorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 278361
• Molecular Formular: C8H10Cl2FNO
• Molecular Mass: 226.0755032
• Monoisotopic Mass: 225.01234753
• SMILES: c1(c(F)cccc1Cl)C(O)CN.Cl
• Canonical SMILES: NCC(c1c(F)cccc1Cl)O.Cl
• InChI: InChI=1S/C8H9ClFNO.ClH/c9-5-2-1-3-6(10)8(5)7(12)4-11;/h1-3,7,12H,4,11H2;1H
• InChIKey: UJQUBXDIRGQTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233466
• PubChem SID: 164334271
• PubChem CID: 54594863

CALCULATED PROPERTIES

• Acid pKa: 13.545921
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.674368
• LogD (pH = 7.4): -0.3235671
• Log P: 1.215426
• Molar Refractivity: 45.5151 cm^3
• Polarizability: 17.752647 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.131

Product Information

• Purity: 95%