ethyl 4-(trifluoromethyl)-1H-imidazole-5-carboxylate

• ChemBase ID: 43142
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(c(C(=O)OCC)[nH]cn1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1[nH]cnc1C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-5(7(8,9)10)12-3-11-4/h3H,2H2,1H3,(H,11,12)
• InChIKey: GKUCPVKNHSQTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(trifluoromethyl)-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(trifluoromethyl)-3H-imidazole-4-carboxylate
• Synonyms: Ethyl 4-(trifluoromethyl)-1H-imidazole-5-carboxylate; 5-(Ethoxycarbonyl)-4-(trifluoromethyl)-1H-imidazole

Database IDs

• CAS Number: 55942-41-1
• MDL Number: MFCD12025856
• PubChem SID: 162047905
• PubChem CID: 602009

CALCULATED PROPERTIES

• Acid pKa: 6.741706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3768666
• LogD (pH = 7.4): 0.8196983
• Log P: 1.3987607
• Molar Refractivity: 41.2659 cm^3
• Polarizability: 14.959542 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 181 °C; 180-181°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%