5,5-dimethyl-2-(λ5,-diazynylidene)cyclohexane-1,3-dione

• ChemBase ID: 139553
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: CC1(CC(=O)C(=[N+]=[N-])C(=O)C1)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1=[N+]=[N-]
• InChI: InChI=1S/C8H10N2O2/c1-8(2)3-5(11)7(10-9)6(12)4-8/h3-4H2,1-2H3
• InChIKey: DMOYBIUAWCVPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(λ^5,-diazynylidene)cyclohexane-1,3-dione
• IUPAC Traditional name: 5,5-dimethyl-2-(λ^5,-diazynylidene)cyclohexane-1,3-dione
• Synonyms: 2-Diazo-5,5-dimethyl-1,3-cyclohexanedione; Diazodimedone; 2-重氮基-5,5-二甲基-1,3-环己二酮

Database IDs

• CAS Number: 1807-68-7
• MDL Number: MFCD01089250
• PubChem SID: 162233801; 24890177
• PubChem CID: 353445

CALCULATED PROPERTIES

• Acid pKa: 8.443834
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2561078
• LogD (pH = 7.4): 0.2478248
• Log P: 0.25622186
• Molar Refractivity: 41.4611 cm^3
• Polarizability: 16.223076 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C8H10N2O2

DETAILS

Sigma Aldrich - 95642

Packaging
1 g in glass bottle