3-(hydroxymethyl)-2-methylphenol

• ChemBase ID: 292280
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: Cc1c(O)cccc1CO
• Canonical SMILES: OCc1cccc(c1C)O
• InChI: InChI=1S/C8H10O2/c1-6-7(5-9)3-2-4-8(6)10/h2-4,9-10H,5H2,1H3
• InChIKey: QWFILMGCTBJAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-2-methylphenol
• IUPAC Traditional name: 3-(hydroxymethyl)-2-methylphenol
• Synonyms: 3-(Hydroxymethyl)-2-methylphenol

Database IDs

• CAS Number: 54874-26-9
• PubChem SID: 180677811
• PubChem CID: 13059426

CALCULATED PROPERTIES

• Acid pKa: 9.761178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4157284
• LogD (pH = 7.4): 1.413876
• Log P: 1.4157522
• Molar Refractivity: 39.896 cm^3
• Polarizability: 15.150418 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%