1,3,5-tris(trifluoromethyl)benzene

• ChemBase ID: 99867
• Molecular Formular: C9H3F9
• Molecular Mass: 282.1057488
• Monoisotopic Mass: 282.00910408
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H3F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-3H
• InChIKey: ZMAUHKSOLPYPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3,5-tris(trifluoromethyl)benzene
• Synonyms: 1,3,5-Tris(trifluoromethyl)benzene 97%; 1,3,5-Tris(trifluoromethyl)benzene; 1,3,5-tris(trifluoromethyl)benzene; 1,3,5-三(三氟甲基)苯

Database IDs

• CAS Number: 729-81-7
• MDL Number: MFCD00054722
• PubChem SID: 24866589; 162086114
• PubChem CID: 123085

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6067915
• LogD (pH = 7.4): 4.6067915
• Log P: 4.6067915
• Molar Refractivity: 43.9791 cm^3
• Polarizability: 15.0902195 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-119°C; 120 °C/750 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C; 43°C
• Density: 1.514; 1.514 g/mL at 25 °C(lit.)
• Refractive Index: 1.359; n20/D 1.359(lit.)

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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: 95+%; 97%
• Linear Formula: C6H3(CF3)3

DETAILS

Sigma Aldrich - 424765

Packaging
1, 5 g in glass bottle