1-(ethoxymethyl)-2-iodo-1H-imidazole

• ChemBase ID: 74769
• Molecular Formular: C6H9IN2O
• Molecular Mass: 252.05293
• Monoisotopic Mass: 251.97596092
• SMILES: n1c(I)n(COCC)cc1
• Canonical SMILES: CCOCn1ccnc1I
• InChI: InChI=1S/C6H9IN2O/c1-2-10-5-9-4-3-8-6(9)7/h3-4H,2,5H2,1H3
• InChIKey: YISOPKRYYGYKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxymethyl)-2-iodo-1H-imidazole
• IUPAC Traditional name: 1-(ethoxymethyl)-2-iodoimidazole
• Synonyms: 1-(Ethoxymethyl)-2-iodo-1H-imidazole; 1-Ethoxymethyl-2-iodoimidazole; 1-ETHOXYMETHYL-2-IODOIMIDAZOLE; 1-乙氧基甲基-2-碘咪唑

Database IDs

• CAS Number: 146697-87-2
• MDL Number: MFCD03788568
• PubChem SID: 162039687
• PubChem CID: 2773407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5122542
• LogD (pH = 7.4): 1.5492135
• Log P: 1.5497098
• Molar Refractivity: 46.7415 cm^3
• Polarizability: 18.827051 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-52°C

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%