pentafluorophenyl 1-methyl-1H-imidazole-4-carboxylate

• ChemBase ID: 97344
• Molecular Formular: C11H5F5N2O2
• Molecular Mass: 292.161616
• Monoisotopic Mass: 292.02711851
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cn(cn1)C)F)F)F
• Canonical SMILES: Cn1cnc(c1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H5F5N2O2/c1-18-2-4(17-3-18)11(19)20-10-8(15)6(13)5(12)7(14)9(10)16/h2-3H,1H3
• InChIKey: IWTPHWSECNQILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 1-methyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: pentafluorophenyl 1-methylimidazole-4-carboxylate
• Synonyms: Pentafluorophenyl 1-methyl-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 898288-88-5
• MDL Number: MFCD09025820
• PubChem SID: 162083954
• PubChem CID: 18525699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6270967
• LogD (pH = 7.4): 2.6390917
• Log P: 2.6392472
• Molar Refractivity: 56.4224 cm^3
• Polarizability: 20.27876 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 97%