4-(hydroxymethyl)-2-methylphenol

• ChemBase ID: 797967
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(c(cc(cc1)CO)C)O
• Canonical SMILES: OCc1ccc(c(c1)C)O
• InChI: InChI=1S/C8H10O2/c1-6-4-7(5-9)2-3-8(6)10/h2-4,9-10H,5H2,1H3
• InChIKey: HSKGHUJMBLYPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2-methylphenol
• IUPAC Traditional name: 4-(hydroxymethyl)-2-methylphenol
• Synonyms: 4-Hydroxymethyl-2-methyl-phenol

Database IDs

• CAS Number: 18299-15-5

CALCULATED PROPERTIES

• Acid pKa: 9.837092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4157323
• LogD (pH = 7.4): 1.4141763
• Log P: 1.4157522
• Molar Refractivity: 39.896 cm^3
• Polarizability: 15.150091 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%