1-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1H-imidazole

• ChemBase ID: 157790
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: Cn1ccnc1C(=O)c1nccn1C
• Canonical SMILES: Cn1ccnc1C(=O)c1nccn1C
• InChI: InChI=1S/C9H10N4O/c1-12-5-3-10-8(12)7(14)9-11-4-6-13(9)2/h3-6H,1-2H3
• InChIKey: BBDFYGQFWQRHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-(1-methylimidazole-2-carbonyl)imidazole
• Synonyms: BMIK; Bis(1-methyl-2-imidazolyl)methanone; Bis(1-methyl-2-imidazolyl)ketone; 双(1-甲基-2-咪唑基)甲酮; 双(1-甲基-2-咪唑基)酮

Database IDs

• CAS Number: 62366-40-9
• MDL Number: MFCD00956945
• Beilstein Number: 914434
• PubChem SID: 162251927
• PubChem CID: 4594484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3817164
• LogD (pH = 7.4): 0.3978911
• Log P: 0.3981007
• Molar Refractivity: 51.2909 cm^3
• Polarizability: 19.172634 Å^3
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless to slightly yellow

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C9H10N4O

DETAILS

Sigma Aldrich - 51158

Application
Highly selective colorimetric indicator for Fe(II) in aqueous samples.