1,4-bis(tert-butoxy)-2,3,5,6-tetrafluorobenzene

• ChemBase ID: 8001
• Molecular Formular: C14H18F4O2
• Molecular Mass: 294.2851328
• Monoisotopic Mass: 294.1242927
• SMILES: c1(c(c(c(c(c1OC(C)(C)C)F)F)OC(C)(C)C)F)F
• Canonical SMILES: CC(Oc1c(F)c(F)c(c(c1F)F)OC(C)(C)C)(C)C
• InChI: InChI=1S/C14H18F4O2/c1-13(2,3)19-11-7(15)9(17)12(10(18)8(11)16)20-14(4,5)6/h1-6H3
• InChIKey: MPMWFMRRLDGGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(tert-butoxy)-2,3,5,6-tetrafluorobenzene
• IUPAC Traditional name: 1,4-bis(tert-butoxy)-2,3,5,6-tetrafluorobenzene
• Synonyms: 1,4-Bis(tert-butoxy)tetra-fluorobenzene, tech.; 1,4-Bis(tert-butoxy)tetrafluorobenzene, tech.

Database IDs

• CAS Number: 121088-09-3
• MDL Number: MFCD00069107
• PubChem SID: 160971308
• PubChem CID: 2736007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3366303
• LogD (pH = 7.4): 4.3366303
• Log P: 4.3366303
• Molar Refractivity: 67.4612 cm^3
• Polarizability: 25.368084 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-56°C

Safety Information

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

Product Information

• Purity: 90%