4,5-dimethylbenzene-1,3-diol

• ChemBase ID: 796741
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(cc(c(c(c1)C)C)O)O
• Canonical SMILES: Oc1cc(C)c(c(c1)O)C
• InChI: InChI=1S/C8H10O2/c1-5-3-7(9)4-8(10)6(5)2/h3-4,9-10H,1-2H3
• InChIKey: RCNCKKACINZDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylbenzene-1,3-diol
• IUPAC Traditional name: 4,5-dimethyl resorcinol
• Synonyms: 4,5-DiMethylbenzene-1,3-diol

Database IDs

• CAS Number: 527-55-9

CALCULATED PROPERTIES

• Acid pKa: 9.72835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3929324
• LogD (pH = 7.4): 2.3909347
• Log P: 2.392958
• Molar Refractivity: 40.1022 cm^3
• Polarizability: 15.063931 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%