1-(diethoxymethyl)-1H-imidazole

• ChemBase ID: 151987
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: CCOC(n1ccnc1)OCC
• Canonical SMILES: CCOC(n1cncc1)OCC
• InChI: InChI=1S/C8H14N2O2/c1-3-11-8(12-4-2)10-6-5-9-7-10/h5-8H,3-4H2,1-2H3
• InChIKey: NNQBAGFIYBBAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethoxymethyl)-1H-imidazole
• IUPAC Traditional name: 1-(diethoxymethyl)imidazole
• Synonyms: 1-(Diethoxymethyl)imidazole; 1-(二乙氧基甲基)咪唑

Database IDs

• CAS Number: 61278-81-7
• MDL Number: MFCD00956331
• Beilstein Number: 908482
• PubChem SID: 24862894; 162246133
• PubChem CID: 3849535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9579572
• LogD (pH = 7.4): 1.3847984
• Log P: 1.41096
• Molar Refractivity: 45.7326 cm^3
• Polarizability: 17.74888 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 112 °C; 233.6 °F
• Density: 1.041 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.464

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C8H14N2O2

DETAILS

Sigma Aldrich - 36815

Other Notes
Orthoamide protected imidazole. The dianion reacts selectively at the 2 position1,2
Packaging
10 mL in glass bottle