3-(methoxymethyl)phenol

• ChemBase ID: 274050
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1c(O)cccc1COC
• Canonical SMILES: COCc1cccc(c1)O
• InChI: InChI=1S/C8H10O2/c1-10-6-7-3-2-4-8(9)5-7/h2-5,9H,6H2,1H3
• InChIKey: AAVSHQOVBKPECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)phenol
• IUPAC Traditional name: 3-(methoxymethyl)phenol
• Synonyms: 3-(methoxymethyl)phenol

Database IDs

• MDL Number: MFCD14680990
• PubChem SID: 164329960
• PubChem CID: 14090386

CALCULATED PROPERTIES

• Acid pKa: 9.375668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5453998
• LogD (pH = 7.4): 1.5409154
• Log P: 1.5454572
• Molar Refractivity: 39.606 cm^3
• Polarizability: 15.298838 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.273

Product Information

• Purity: 95%