2-amino-2-(4-chloro-3-fluorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 246380
• Molecular Formular: C8H10Cl2FNO
• Molecular Mass: 226.0755032
• Monoisotopic Mass: 225.01234753
• SMILES: c1(cc(ccc1Cl)C(N)CO)F.Cl
• Canonical SMILES: OCC(c1ccc(c(c1)F)Cl)N.Cl
• InChI: InChI=1S/C8H9ClFNO.ClH/c9-6-2-1-5(3-7(6)10)8(11)4-12;/h1-3,8,12H,4,11H2;1H
• InChIKey: MLKIWOGVBABSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-chloro-3-fluorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(4-chloro-3-fluorophenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(4-chloro-3-fluorophenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD23144294
• PubChem SID: 164302290
• PubChem CID: 71757971

CALCULATED PROPERTIES

• Acid pKa: 15.001652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6768359
• LogD (pH = 7.4): -0.33188337
• Log P: 1.215426
• Molar Refractivity: 45.5151 cm^3
• Polarizability: 17.770351 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%