1,2,4,5-tetrafluoro-3,6-dimethoxybenzene

• ChemBase ID: 97900
• Molecular Formular: C8H6F4O2
• Molecular Mass: 210.1256528
• Monoisotopic Mass: 210.03039231
• SMILES: O(c1c(c(c(c(c1F)F)OC)F)F)C
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)OC
• InChI: InChI=1S/C8H6F4O2/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h1-2H3
• InChIKey: WQXKGOOORHDGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3,6-dimethoxybenzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3,6-dimethoxybenzene
• Synonyms: 1,4-Dimethoxytetrafluorobenzene

Database IDs

• CAS Number: 362-56-1
• MDL Number: MFCD00804630
• PubChem SID: 162084402
• PubChem CID: 607045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2287111
• LogD (pH = 7.4): 2.2287111
• Log P: 2.2287111
• Molar Refractivity: 39.85 cm^3
• Polarizability: 14.6750555 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51.1-52.5°C

Safety Information

• Storage Warning: Irritant