1,2,4,5-tetrafluoro-3-methoxy-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene

• ChemBase ID: 93275
• Molecular Formular: C14H6F8O2
• Molecular Mass: 358.1834656
• Monoisotopic Mass: 358.02400519
• SMILES: Fc1c(c(c(c(c1F)c1c(c(c(c(c1F)F)OC)F)F)F)F)OC
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)c1c(F)c(F)c(c(c1F)F)OC
• InChI: InChI=1S/C14H6F8O2/c1-23-13-9(19)5(15)3(6(16)10(13)20)4-7(17)11(21)14(24-2)12(22)8(4)18/h1-2H3
• InChIKey: TVUPJKALGKCABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-methoxy-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-methoxy-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene
• Synonyms: 4,4'-Dimethoxyoctafluorobiphenyl 98%; 4,4′-Dimethoxyoctafluorobiphenyl; 4,4′-二甲氧基八氟联苯

Database IDs

• CAS Number: 2200-71-7
• MDL Number: MFCD00039802
• PubChem SID: 162079960; 24846567
• PubChem CID: 262954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.446744
• LogD (pH = 7.4): 4.446744
• Log P: 4.446744
• Molar Refractivity: 65.8518 cm^3
• Polarizability: 24.709585 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.); 87°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3152
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3152 9/PG 2

Product Information

• Purity: 99%
• Linear Formula: CH3OC6F4C6F4OCH3