1-methyl-3-(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 99235
• Molecular Formular: C9H8F4O
• Molecular Mass: 208.1528328
• Monoisotopic Mass: 208.05112776
• SMILES: O(c1cc(ccc1)C)C(F)(F)C(F)F
• Canonical SMILES: Cc1cccc(c1)OC(C(F)F)(F)F
• InChI: InChI=1S/C9H8F4O/c1-6-3-2-4-7(5-6)14-9(12,13)8(10)11/h2-5,8H,1H3
• InChIKey: LZZXOCVBAKJDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1-methyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 3-(1,1,2,2-Tetrafluoroethoxy)toluene 98%

Database IDs

• CAS Number: 1737-10-6
• MDL Number: MFCD00042104
• PubChem SID: 162085522
• PubChem CID: 74438

CALCULATED PROPERTIES

• Acid pKa: 18.811842
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6434703
• LogD (pH = 7.4): 3.6434703
• Log P: 3.6434703
• Molar Refractivity: 42.6879 cm^3
• Polarizability: 15.699131 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-59°C/13mm
• Density: 1.33
• Refractive Index: 1.423

Safety Information

• Storage Warning: Toxic