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

• ChemBase ID: 98385
• Molecular Formular: C7HF7
• Molecular Mass: 218.0716624
• Monoisotopic Mass: 217.99664757
• SMILES: Fc1c(c(c(cc1F)F)C(F)(F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1C(F)(F)F)F)F
• InChI: InChI=1S/C7HF7/c8-2-1-3(9)5(10)6(11)4(2)7(12,13)14/h1H
• InChIKey: TXCAZKMXLKWUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,5-tetrafluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,3,5-tetrafluoro-4-(trifluoromethyl)benzene
• Synonyms: 3H-Heptafluorotoluene

Database IDs

• CAS Number: 5360-82-7
• MDL Number: MFCD00190111
• PubChem SID: 162084823
• PubChem CID: 2782538

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.421902
• LogD (pH = 7.4): 3.421902
• Log P: 3.421902
• Molar Refractivity: 32.8973 cm^3
• Polarizability: 11.4705 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110°C
• Refractive Index: 1.3776

Safety Information

• Storage Warning: Irritant