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

• ChemBase ID: 97621
• Molecular Formular: C7HF7
• Molecular Mass: 218.0716624
• Monoisotopic Mass: 217.99664757
• SMILES: FC(c1c(c(c(c(c1)F)F)F)F)(F)F
• Canonical SMILES: Fc1cc(c(c(c1F)F)F)C(F)(F)F
• InChI: InChI=1S/C7HF7/c8-3-1-2(7(12,13)14)4(9)6(11)5(3)10/h1H
• InChIKey: ZWVOHERGWLDGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrafluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,3,4-tetrafluoro-5-(trifluoromethyl)benzene
• Synonyms: 2,3,4,5-Tetrafluorobenzotrifluoride 99%; alpha,alpha,alpha,2,3,4,5-Heptafluorotoluene; 2,3,4,5-Tetrafluorobenzotrifluoride; 2,3,4,5-四氟三氟甲苯

Database IDs

• CAS Number: 654-53-5
• EC Number: 000-000-0
• MDL Number: MFCD01862013
• Beilstein Number: 1973474
• PubChem SID: 162084217
• PubChem CID: 2733690

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: 11.469203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C; 100-102°C
• Flash Point: 22°C; 22°C(71°F)
• Refractive Index: 1.3725

Safety Information

• Storage Warning: 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: 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%