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

• ChemBase ID: 74737
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1(c(ncc1)Cl)COCC
• Canonical SMILES: CCOCn1ccnc1Cl
• InChI: InChI=1S/C6H9ClN2O/c1-2-10-5-9-4-3-8-6(9)7/h3-4H,2,5H2,1H3
• InChIKey: DONYAQVHLUVENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(ethoxymethyl)-1H-imidazole
• IUPAC Traditional name: 2-chloro-1-(ethoxymethyl)imidazole
• Synonyms: 2-Chloro-1-ethoxymethylimidazole; 2-Chloro-1-(ethoxymethyl)imidazole; 2-氯-1-乙氧基甲基咪唑

Database IDs

• CAS Number: 850429-55-9
• MDL Number: MFCD03788569
• PubChem SID: 162039655
• PubChem CID: 2773326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3983569
• LogD (pH = 7.4): 1.4122194
• Log P: 1.4123995
• Molar Refractivity: 39.537 cm^3
• Polarizability: 15.367151 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%