1,4-bis(trifluoromethyl)benzene

• ChemBase ID: 9532
• Molecular Formular: C8H4F6
• Molecular Mass: 214.1077792
• Monoisotopic Mass: 214.02171945
• SMILES: FC(F)(F)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H4F6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
• InChIKey: PDCBZHHORLHNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1,4-bis(trifluoromethyl)benzene
• Synonyms: 1,4-Bis(trifluoromethyl)benzene; alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-p-xylene; 1,4-Bis(trifluoromethyl)benzene 98%; α,α,α,α′,α′,α′-Hexafluoro-p-xylene; 1,4-Bis(trifluoromethyl)benzene; α,α,α,α′,α′,α′-六氟-对二甲苯; 1,4-双(三氟甲基)苯

Database IDs

• CAS Number: 433-19-2
• EC Number: 207-086-0
• MDL Number: MFCD00000402
• Beilstein Number: 1912445
• PubChem SID: 24857498; 160972839
• PubChem CID: 67945

CALCULATED PROPERTIES

• 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: 13.189205 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -1°C; -1°C
• Boiling Point: 115-117°C; 116 °C(lit.); 116°C; 116-117°C
• Flash Point: 21°C; 21°C(69°F); 22 °C; 71.6 °F
• Density: 1.381; 1.381 g/mL at 25 °C(lit.)
• Refractive Index: 1.3790; 1.3792; n20/D 1.379(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-36/37/38
• Safety Statements: 16-23-26-37; 16-26-36/37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280G-P305+P351+P338; P210-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 2

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H4(CF3)2

DETAILS

MP Biomedicals - 05207579

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 290912

Packaging
25 g in glass bottle