ethyl 2-(4,5-dichloro-1H-imidazol-1-yl)acetate

• ChemBase ID: 82383
• Molecular Formular: C7H8Cl2N2O2
• Molecular Mass: 223.05662
• Monoisotopic Mass: 221.99628287
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C7H8Cl2N2O2/c1-2-13-5(12)3-11-4-10-6(8)7(11)9/h4H,2-3H2,1H3
• InChIKey: RFDHEBGHIJMRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4,5-dichloro-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4,5-dichloroimidazol-1-yl)acetate
• Synonyms: Ethyl 2-(4,5-dichloro-1H-imidazol-1-yl)acetate

Database IDs

• CAS Number: 175137-67-4
• MDL Number: MFCD00052518
• PubChem SID: 162069502
• PubChem CID: 2778463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2010435
• LogD (pH = 7.4): 1.2023971
• Log P: 1.2024144
• Molar Refractivity: 50.1838 cm^3
• Polarizability: 19.347076 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%