1,3,5-trifluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 8186
• Molecular Formular: C7H2F6
• Molecular Mass: 200.0811992
• Monoisotopic Mass: 200.00606938
• SMILES: c1c(cc(c(c1F)C(F)(F)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C7H2F6/c8-3-1-4(9)6(5(10)2-3)7(11,12)13/h1-2H
• InChIKey: SGPXFVDJRSZIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3,5-trifluoro-2-(trifluoromethyl)benzene
• Synonyms: 2,4,6-Trifluorobenzotrifluoride; 2,4,6-Trifluorobenzotrifluoride; alpha,alpha,alpha,2,4,6-Hexafluorotoluene; 1,3,5-Trifluoro-2-(trifluoromethyl)benzene; 2,4,6-三氟三氟甲苯

Database IDs

• CAS Number: 122030-04-0
• MDL Number: MFCD00190109
• PubChem SID: 160971493; 24879674
• PubChem CID: 2734030

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2792
• LogD (pH = 7.4): 3.2792
• Log P: 3.2792
• Molar Refractivity: 32.6809 cm^3
• Polarizability: 11.412196 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-107°C; 105-107°C
• Flash Point: 123.8 °F; 22°C; 22°C(71°F); 51 °C
• Density: 1.475; 1.475 g/mL at 25 °C(lit.)
• Refractive Index: 1.385; 1.3850

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H225-H315-H319-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CF3C6H2F3

DETAILS

Sigma Aldrich - 557498

Packaging
1, 5 g in glass bottle