ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 43154
• Molecular Formular: C8H8F3NO2
• Molecular Mass: 207.1498296
• Monoisotopic Mass: 207.05071316
• SMILES: c1(c(C(=O)OCC)c[nH]c1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1c[nH]cc1C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-12-4-6(5)8(9,10)11/h3-4,12H,2H2,1H3
• InChIKey: OPRFQUCZHDBZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120732-04-9
• MDL Number: MFCD09838835
• PubChem SID: 162047917
• PubChem CID: 14370786

CALCULATED PROPERTIES

• Acid pKa: 12.030763
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.291263
• LogD (pH = 7.4): 2.2912533
• Log P: 2.2912633
• Molar Refractivity: 43.5644 cm^3
• Polarizability: 15.700015 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C; 162 - 164 °C; 162-164°C
• Hydrophobicity(logP): 2.674

Safety Information

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

Product Information

• Purity: >95%; >97%; 95%