2-{[(3,4-dichlorophenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 245775
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: c1(c(ccc(c1)CNCCO)Cl)Cl
• Canonical SMILES: OCCNCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H11Cl2NO/c10-8-2-1-7(5-9(8)11)6-12-3-4-13/h1-2,5,12-13H,3-4,6H2
• InChIKey: VIYIYSBQARQLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dichlorophenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3,4-dichlorophenyl)methyl]amino}ethanol
• Synonyms: 2-{[(3,4-dichlorophenyl)methyl]amino}ethan-1-ol

Database IDs

• MDL Number: MFCD07368396
• PubChem SID: 164301685
• PubChem CID: 260525

CALCULATED PROPERTIES

• Acid pKa: 15.601627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.95638674
• LogD (pH = 7.4): 0.56002045
• Log P: 2.049582
• Molar Refractivity: 55.2079 cm^3
• Polarizability: 21.784285 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.224

Product Information

• Purity: 95%