1-amino-3-(2,3-dichlorophenoxy)propan-2-ol

• ChemBase ID: 263930
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: c1(c(OCC(O)CN)cccc1Cl)Cl
• Canonical SMILES: NCC(COc1cccc(c1Cl)Cl)O
• InChI: InChI=1S/C9H11Cl2NO2/c10-7-2-1-3-8(9(7)11)14-5-6(13)4-12/h1-3,6,13H,4-5,12H2
• InChIKey: YNVGFONMHWYVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2,3-dichlorophenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2,3-dichlorophenoxy)propan-2-ol
• Synonyms: 1-amino-3-(2,3-dichlorophenoxy)propan-2-ol

Database IDs

• MDL Number: MFCD09950348
• PubChem SID: 164319840
• PubChem CID: 24710547

CALCULATED PROPERTIES

• Acid pKa: 14.095848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3711157
• LogD (pH = 7.4): -0.2965249
• Log P: 1.5963452
• Molar Refractivity: 56.0431 cm^3
• Polarizability: 22.528254 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%