2-amino-2-(3,5-dichlorophenyl)ethan-1-ol

• ChemBase ID: 813195
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: NC(CO)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OCC(c1cc(Cl)cc(c1)Cl)N
• InChI: InChI=1S/C8H9Cl2NO/c9-6-1-5(8(11)4-12)2-7(10)3-6/h1-3,8,12H,4,11H2
• InChIKey: LRORZXIRKBZZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(3,5-dichlorophenyl)ethanol
• Synonyms: 1-(3,5-DICHLOROPHENYL)-2-HYDROXYETHYLAMINE

Database IDs

• CAS Number: 372144-00-8

CALCULATED PROPERTIES

• Polarizability: 19.925936 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.993552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2076824
• LogD (pH = 7.4): 0.15539935
• Log P: 1.6767687
• Molar Refractivity: 50.1035 cm^3

PROPERTIES

Product Information

• Purity: 98%