2,6-dimethylbenzene-1,4-diol

• ChemBase ID: 8459
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: Oc1c(cc(cc1C)O)C
• Canonical SMILES: Oc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3
• InChIKey: SGWZVZZVXOJRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylbenzene-1,4-diol
• IUPAC Traditional name: 1,4-benzenediol, 2,6-dimethyl-
• Synonyms: 1,4-Dihydroxy-2,6-dimethylbenzene; 2,6-Dimethylhydroquinone

Database IDs

• CAS Number: 654-42-2
• MDL Number: MFCD00016466
• PubChem SID: 160971766
• PubChem CID: 69560

CALCULATED PROPERTIES

• Acid pKa: 10.111358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3929474
• LogD (pH = 7.4): 2.392119
• Log P: 2.392958
• Molar Refractivity: 40.1022 cm^3
• Polarizability: 15.064623 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

• Storage Warning: Irritant; IRRITANT, TOXIC
• TSCA Listed: false

Product Information

• Purity: 95+%