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

• ChemBase ID: 98386
• Molecular Formular: C8H3F7O
• Molecular Mass: 248.0976424
• Monoisotopic Mass: 248.00721226
• SMILES: O(c1c(c(c(c(c1F)F)C(F)(F)F)F)F)C
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F7O/c1-16-7-5(11)3(9)2(8(13,14)15)4(10)6(7)12/h1H3
• InChIKey: IZAURIRLQJRFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-methoxy-6-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-methoxy-6-(trifluoromethyl)benzene
• Synonyms: 4-Methoxyheptafluorotoluene

Database IDs

• CAS Number: 20867-94-1
• MDL Number: MFCD04039294
• PubChem SID: 162084824
• PubChem CID: 2782539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2642307
• LogD (pH = 7.4): 3.2642307
• Log P: 3.2642307
• Molar Refractivity: 39.3605 cm^3
• Polarizability: 13.965247 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-169°C
• Refractive Index: 1.437

Safety Information

• Storage Warning: Irritant