1,4-diethoxy-2,3,5,6-tetrafluorobenzene

• ChemBase ID: 10592
• Molecular Formular: C10H10F4O2
• Molecular Mass: 238.1788128
• Monoisotopic Mass: 238.06169244
• SMILES: c1(c(c(c(c(c1F)OCC)F)F)OCC)F
• Canonical SMILES: CCOc1c(F)c(F)c(c(c1F)F)OCC
• InChI: InChI=1S/C10H10F4O2/c1-3-15-9-5(11)7(13)10(16-4-2)8(14)6(9)12/h3-4H2,1-2H3
• InChIKey: WVVPQTTXYYMGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethoxy-2,3,5,6-tetrafluorobenzene
• IUPAC Traditional name: 1,4-diethoxy-2,3,5,6-tetrafluorobenzene
• Synonyms: 1,4-Diethoxytetrafluorobenzene; 1,4-Bis(ethoxy)tetrafluorobenzene; 1,4-Diethoxy-2,3,5,6-tetrafluorobenzene

Database IDs

• CAS Number: 16251-00-6
• MDL Number: MFCD00804629
• PubChem SID: 160973899
• PubChem CID: 2782515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.942327
• LogD (pH = 7.4): 2.942327
• Log P: 2.942327
• Molar Refractivity: 49.3472 cm^3
• Polarizability: 18.205462 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49.0-49.5°C; 49-49.5°C

Safety Information

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

Product Information

• Purity: 95+%