2-methylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 150972
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: CC1=CC(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)C(=C1)C
• InChI: InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: VTWDKFNVVLAELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-methyl-1,4-benzoquinone
• Synonyms: p-Toluquinone; Methyl-p-benzoquinone; 甲基-1,4-苯醌; 甲基苯醌; 甲基对苯醌

Database IDs

• CAS Number: 553-97-9
• EC Number: 209-056-2
• MDL Number: MFCD00001603
• Beilstein Number: 471387
• PubChem SID: 24852667; 24889239; 162245131
• PubChem CID: 11122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4196643
• LogD (pH = 7.4): 1.4196643
• Log P: 1.4196643
• Molar Refractivity: 35.3859 cm^3
• Polarizability: 12.56348 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 66-67 °C; 66-67 °C(lit.); 67-70°C

Safety Information

• RTECS: DK6300000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/37/38-43
• Safety Statements: 24-26-37; 26
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H317-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Sublimation Residue: ~1%
• Linear Formula: CH3C6H3(=O)2

DETAILS

Sigma Aldrich - 211311

Packaging
5, 100 g in glass bottle