2-ethoxy-4-(hydroxymethyl)phenol

• ChemBase ID: 7489
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1cc(cc(c1O)OCC)CO
• Canonical SMILES: CCOc1cc(CO)ccc1O
• InChI: InChI=1S/C9H12O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-5,10-11H,2,6H2,1H3
• InChIKey: ULCZGZGLABEWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-(hydroxymethyl)phenol
• IUPAC Traditional name: 2-ethoxy-4-(hydroxymethyl)phenol
• Synonyms: 3-Ethoxy-4-hydroxybenzyl alcohol

Database IDs

• CAS Number: 4912-58-7
• MDL Number: MFCD00060359
• PubChem SID: 160970796
• PubChem CID: 597767

CALCULATED PROPERTIES

• Acid pKa: 9.902108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1014503
• LogD (pH = 7.4): 1.1001118
• Log P: 1.1014674
• Molar Refractivity: 46.0666 cm^3
• Polarizability: 17.754793 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• TSCA Listed: false