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

• ChemBase ID: 9763
• Molecular Formular: C12H2F8
• Molecular Mass: 298.1315056
• Monoisotopic Mass: 298.00287582
• SMILES: Fc1c(c(F)c(cc1F)F)c1c(F)c(F)cc(c1F)F
• Canonical SMILES: Fc1c(F)cc(c(c1c1c(F)c(F)cc(c1F)F)F)F
• InChI: InChI=1S/C12H2F8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H
• InChIKey: QWCHHUZAAGRHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-(2,3,5,6-tetrafluorophenyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-(2,3,5,6-tetrafluorophenyl)benzene
• Synonyms: 4H,4H'-Octafluorobiphenyl; 2,2′,3,3′,5,5′,6,6′-Octafluorobiphenyl; 4H,4'H-Octafluorobiphenyl 98%; 2,2′,3,3′,5,5′,6,6′-八氟联苯

Database IDs

• CAS Number: 3883-86-1
• EC Number: 223-418-7
• MDL Number: MFCD00000312
• PubChem SID: 160973070; 24851777
• PubChem CID: 77492

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.762087
• LogD (pH = 7.4): 4.762087
• Log P: 4.762087
• Molar Refractivity: 52.9254 cm^3
• Polarizability: 19.612251 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.); 84-86°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• UN Number: 3152
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3152 9/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: HC6F4C6F4H

DETAILS

Sigma Aldrich - 196630

Packaging
1, 2.5 g in glass bottle