2-(3-aminophenoxy)ethan-1-ol

• ChemBase ID: 18607
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1c(N)cccc1OCCO
• Canonical SMILES: OCCOc1cccc(c1)N
• InChI: InChI=1S/C8H11NO2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,10H,4-5,9H2
• InChIKey: PRMZVGDZZPRZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-aminophenoxy)ethanol
• Synonyms: 2-(3-Aminophenoxy)ethanol; 2-(3-aminophenoxy)ethanol; 2-(3-Aminophenoxy)-1-ethanol

Database IDs

• CAS Number: 50963-77-4
• MDL Number: MFCD03004835
• PubChem SID: 160981914
• PubChem CID: 3944845

CALCULATED PROPERTIES

• Acid pKa: 15.102172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2847746
• LogD (pH = 7.4): 0.29639634
• Log P: 0.29654658
• Molar Refractivity: 43.5139 cm^3
• Polarizability: 16.448872 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C @ 0.01 mbar
• Partition Coefficient: 0.533

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%
• Empirical Formula (Hill Notation): C8H11NO2

DETAILS

Sigma Aldrich - CBR00211

Other Notes
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Legal Information
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