1,3-bis(trifluoromethyl)benzene

• ChemBase ID: 9531
• Molecular Formular: C8H4F6
• Molecular Mass: 214.1077792
• Monoisotopic Mass: 214.02171945
• SMILES: FC(F)(F)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
• InChIKey: SJBBXFLOLUTGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-bis(trifluoromethyl)benzene
• Synonyms: alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-m-xylene; 1,3-Bis(trifluoromethyl)benzene 99%; 1,3-Bis(trifluoromethyl)benzene; α,α,α,α′,α′,α′-Hexafluoro-m-xylene; 1,3-Bis(trifluoromethyl)benzene; α,α,α,α′,α′,α′-六氟-间二甲苯; 1,3-双(三氟甲基)苯

Database IDs

• CAS Number: 402-31-3
• EC Number: 206-939-4
• MDL Number: MFCD00000392
• Beilstein Number: 2052589
• PubChem SID: 160972838; 24855115
• PubChem CID: 223106

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7289429
• LogD (pH = 7.4): 3.7289429
• Log P: 3.7289429
• Molar Refractivity: 38.0054 cm^3
• Polarizability: 13.189206 Å^3

PROPERTIES

Physical Property

• Melting Point: -35°C; -35°C
• Boiling Point: 115-117°C; 115-117°C; 116-116.3 °C(lit.); 116-116.3°C
• Flash Point: 26 °C; 26°C; 26°C(78°F); 78.8 °F
• Density: 1.378; 1.378 g/mL at 25 °C(lit.)
• Refractive Index: 1.379; 1.3790; n20/D 1.379(lit.); n20/D 1.380

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37; 26
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P260-P280G-P305+P351+P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥99.0% (GC); 98%; 98+%; 99%
• Grade: puriss.
• Linear Formula: C6H4(CF3)2

DETAILS

MP Biomedicals - 05208351

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 251186

Packaging
25, 100 g in glass bottle

REFERENCES

• Metallation with n-BuLi in diethyl ether is unselective, giving, on quenching with CO₂, a mixture of 2,4- and 2,6-bis(trifluoromethyl)benzoic acids: J. Organomet. Chem., 67, 321 (1974). The superbasic n-BuLi/KO-t-Bu combination leads to almost exclusive 2-metallation, allowing the 2,6-bis(trifluoromethyl) acid to be isolated in 78% yield. In contrast, a combination of sec-BuLi and N,N,N',N',N'-pentamethyldiethylenetriamine leads to the 2,4-bis(trifluoromethyl) acid as the main product: Synlett, 747 (1990).