2-(4-methoxyphenoxy)ethan-1-ol

• ChemBase ID: 44771
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1(ccc(cc1)OCCO)OC
• Canonical SMILES: OCCOc1ccc(cc1)OC
• InChI: InChI=1S/C9H12O3/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5,10H,6-7H2,1H3
• InChIKey: OOWGFJQYZCXHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-methoxyphenoxy)ethanol
• Synonyms: 2-(4-Methoxyphenoxy)ethan-1-ol; 4-(2-Hydroxyethoxy)anisole; 2-(4-Methoxyphenoxy)-1-ethanol

Database IDs

• CAS Number: 5394-57-0
• MDL Number: MFCD00016568
• PubChem SID: 162049534
• PubChem CID: 220079

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9678013
• LogD (pH = 7.4): 0.9678013
• Log P: 0.9678013
• Molar Refractivity: 45.2767 cm^3
• Polarizability: 17.829052 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%