ethyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate

• ChemBase ID: 96613
• Molecular Formular: C9H9F3O3
• Molecular Mass: 222.1611696
• Monoisotopic Mass: 222.05037881
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C9H9F3O3/c1-3-14-8(13)6-4-5(2)15-7(6)9(10,11)12/h4H,3H2,1-2H3
• InChIKey: BXGRWYGEMRIAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
• Synonyms: Ethyl 5-methyl-2-(trifluoromethyl)-3-furoate 97%

Database IDs

• CAS Number: 17515-73-0
• MDL Number: MFCD00275564
• PubChem SID: 162083262
• PubChem CID: 2737208

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.471187
• LogD (pH = 7.4): 2.471187
• Log P: 2.471187
• Molar Refractivity: 46.3462 cm^3
• Polarizability: 16.698114 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55°C/0.3mm

Safety Information

• Storage Warning: Irritant