2-methyl-6-(propan-2-yl)benzene-1,4-diol

• ChemBase ID: 796251
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1(c(cc(cc1C)O)C(C)C)O
• Canonical SMILES: Oc1cc(C)c(c(c1)C(C)C)O
• InChI: InChI=1S/C10H14O2/c1-6(2)9-5-8(11)4-7(3)10(9)12/h4-6,11-12H,1-3H3
• InChIKey: GEWUWTLFHIPTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(propan-2-yl)benzene-1,4-diol
• IUPAC Traditional name: 2-isopropyl-6-methylbenzene-1,4-diol
• Synonyms: 2-isopropyl-6-methylbenzene-1,4-diol

Database IDs

• CAS Number: 133447-23-1

CALCULATED PROPERTIES

• Acid pKa: 10.107462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.124535
• LogD (pH = 7.4): 3.1236992
• Log P: 3.1245458
• Molar Refractivity: 49.2518 cm^3
• Polarizability: 18.745804 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%