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

• ChemBase ID: 8056
• Molecular Formular: C7HF7
• Molecular Mass: 218.0716624
• Monoisotopic Mass: 217.99664757
• SMILES: C(F)(F)(F)c1c(F)c(F)cc(c1F)F
• Canonical SMILES: Fc1cc(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7HF7/c8-2-1-3(9)6(11)4(5(2)10)7(12,13)14/h1H
• InChIKey: ZVPAJILXQHMKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-(trifluoromethyl)benzene
• Synonyms: alpha,alpha,alpha,2,3,5,6-Heptafluorotoluene; 2,3,5,6-Tetrafluorobenzotrifluoride; 2,3,5,6-Tetrafluorobenzotrifluoride; 2,3,5,6-Tetrafluorobenzotrifluoride 98%; 2,3,5,6-四氟三氟甲苯

Database IDs

• CAS Number: 651-80-9
• EC Number: 000-000-0
• MDL Number: MFCD00012385
• Beilstein Number: 1978201
• PubChem SID: 160971363
• PubChem CID: 136465

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: 11.470783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-112°C; 111-112°C
• Flash Point: 32°C; 32°C(89°F)
• Density: 1.601
• Refractive Index: 1.379; 1.3790

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%; 98%