ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 96653
• Molecular Formular: C12H8F4O3
• Molecular Mass: 276.1837328
• Monoisotopic Mass: 276.040957
• SMILES: o1c2c(c(c(c(c2F)F)F)F)c(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C12H8F4O3/c1-3-18-12(17)5-4(2)19-11-6(5)7(13)8(14)9(15)10(11)16/h3H2,1-2H3
• InChIKey: FLVYOTVMIFECHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
• Synonyms: Ethyl 2-methyl-4,5,6,7-tetrafluorobenzofuran-3-carboxylate 97%; 4,5,6,7-Tetrafluoro-2-methylbenzo[b]furan-3-carboxylic acid ethyl ester; Ethyl 4,5,6,7-tetrafluoro-2-methylbenzo[b]furan-3-carboxylate; 4,5,6,7-四氟-2-甲基苯并[b]呋喃-3-甲酸乙酯

Database IDs

• CAS Number: 3265-71-2
• MDL Number: MFCD00085082
• PubChem SID: 162083302
• PubChem CID: 796719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2630231
• LogD (pH = 7.4): 3.2630231
• Log P: 3.2630231
• Molar Refractivity: 57.6883 cm^3
• Polarizability: 21.83573 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C; 69-71°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%