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

• ChemBase ID: 278411
• Molecular Formular: C8H10Cl3NO
• Molecular Mass: 242.5301
• Monoisotopic Mass: 240.98279699
• SMILES: c1(c(Cl)cccc1Cl)C(O)CN.Cl
• Canonical SMILES: NCC(c1c(Cl)cccc1Cl)O.Cl
• InChI: InChI=1S/C8H9Cl2NO.ClH/c9-5-2-1-3-6(10)8(5)7(12)4-11;/h1-3,7,12H,4,11H2;1H
• InChIKey: LFQSNQWKWXJHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982567
• PubChem SID: 164334321
• PubChem CID: 23340178

CALCULATED PROPERTIES

• Acid pKa: 13.696113
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2240237
• LogD (pH = 7.4): 0.099702835
• Log P: 1.6767687
• Molar Refractivity: 50.1035 cm^3
• Polarizability: 19.935787 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%