2,4-dimethylbenzene-1,3-diol

• ChemBase ID: 811830
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(c(c(c(cc1)C)O)C)O
• Canonical SMILES: Oc1ccc(c(c1C)O)C
• InChI: InChI=1S/C8H10O2/c1-5-3-4-7(9)6(2)8(5)10/h3-4,9-10H,1-2H3
• InChIKey: RJWLXGOSIRVRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzene-1,3-diol
• IUPAC Traditional name: 2,4-dimethylbenzene-1,3-diol
• Synonyms: 2,4-DIMETHYL-1,3-BENZENEDIOL

Database IDs

• CAS Number: 634-65-1

CALCULATED PROPERTIES

• Acid pKa: 10.036542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3929453
• LogD (pH = 7.4): 2.3919616
• Log P: 2.392958
• Molar Refractivity: 40.1022 cm^3
• Polarizability: 15.065566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%