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

• ChemBase ID: 276755
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: c1(cc(cc(c1)Cl)Cl)C(O)CN
• Canonical SMILES: NCC(c1cc(Cl)cc(c1)Cl)O
• InChI: InChI=1S/C8H9Cl2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-3,8,12H,4,11H2
• InChIKey: SWDAVNPCXAGELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11042307
• PubChem SID: 164332665
• PubChem CID: 3782382

CALCULATED PROPERTIES

• Acid pKa: 13.954906
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2484335
• LogD (pH = 7.4): 0.004542565
• Log P: 1.6767687
• Molar Refractivity: 50.1035 cm^3
• Polarizability: 19.92472 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%