2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 800306
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C1(=O)C(=C(C(=O)C=C1)OC)OC
• Canonical SMILES: COC1=C(OC)C(=O)C=CC1=O
• InChI: InChI=1S/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3
• InChIKey: NADHCXOXVRHBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,3-dimethoxy-P-benzoquinone
• Synonyms: 2,3-Dimethoxy-[1,4]benzoquinone

Database IDs

• CAS Number: 3117-02-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21245323
• LogD (pH = 7.4): 0.21245323
• Log P: 0.21245323
• Molar Refractivity: 44.466 cm^3
• Polarizability: 15.861018 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%