4-ethoxy-2-(prop-2-en-1-yl)phenol

• ChemBase ID: 234326
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(ccc(c1)OCC)O)CC=C
• Canonical SMILES: C=CCc1cc(OCC)ccc1O
• InChI: InChI=1S/C11H14O2/c1-3-5-9-8-10(13-4-2)6-7-11(9)12/h3,6-8,12H,1,4-5H2,2H3
• InChIKey: MSNKNSRKIJBFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 4-ethoxy-2-(prop-2-en-1-yl)phenol
• Synonyms: 2-allyl-4-ethoxyphenol

Database IDs

• CAS Number: 142875-24-9
• MDL Number: MFCD05270920
• PubChem SID: 164290236
• PubChem CID: 2104078

CALCULATED PROPERTIES

• Acid pKa: 9.72977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9673624
• LogD (pH = 7.4): 2.9653716
• Log P: 2.967388
• Molar Refractivity: 53.538 cm^3
• Polarizability: 20.575056 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.126

Product Information

• Purity: 95%