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

• ChemBase ID: 43149
• Molecular Formular: C9H10F3NO2
• Molecular Mass: 221.1764096
• Monoisotopic Mass: 221.06636323
• SMILES: c1(c(cn(c1)C)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cn(cc1C(F)(F)F)C
• InChI: InChI=1S/C9H10F3NO2/c1-3-15-8(14)6-4-13(2)5-7(6)9(10,11)12/h4-5H,3H2,1-2H3
• InChIKey: VGVLPDQUSSTVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025859
• PubChem SID: 162047912
• PubChem CID: 21459511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5149393
• LogD (pH = 7.4): 2.5149393
• Log P: 2.5149393
• Molar Refractivity: 48.4611 cm^3
• Polarizability: 17.409012 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%