tris(trifluoromethyl)-1,3,5-triazine

• ChemBase ID: 9731
• Molecular Formular: C6F9N3
• Molecular Mass: 285.0699288
• Monoisotopic Mass: 284.994851
• SMILES: C(F)(F)(F)c1nc(C(F)(F)F)nc(n1)C(F)(F)F
• Canonical SMILES: FC(c1nc(nc(n1)C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C6F9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15
• InChIKey: LSGBKABSSSIRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(trifluoromethyl)-1,3,5-triazine
• IUPAC Traditional name: tris(trifluoromethyl)-1,3,5-triazine
• Synonyms: Tris(trifluoromethyl)-1,3,5-triazine; 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine; 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine; 2,4,6-三(三氟甲基)-1,3,5-三嗪

Database IDs

• CAS Number: 368-66-1
• EC Number: 206-709-3
• MDL Number: MFCD00042436
• Beilstein Number: 302339
• PubChem SID: 160973038; 24887353; 24868092
• PubChem CID: 9715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6230903
• LogD (pH = 7.4): 4.6230903
• Log P: 4.6230903
• Molar Refractivity: 39.4254 cm^3
• Polarizability: 13.230035 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C; 95-96°C; 95-96°C; 98.3-98.5 °C/748 mmHg(lit.)
• Flash Point: >110°C; 113 °C; 235.4 °F; None
• Density: 1.596; 1.596 g/mL at 25 °C
• Refractive Index: 1.322; 1.3220; 1.3231; n20/D 1.313(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XZ2800000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-36/37; 20-36/37/38
• Safety Statements: 26-36; 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332-H335; H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (GC); 97%; 98%; 99%
• Grade: analytical standard, for mass spectrometry
• Empirical Formula (Hill Notation): C6F9N3

DETAILS

Apollo Scientific Ltd - PC7920

Mass Spectrometry standard

Sigma Aldrich - 443980

Packaging
5 g in glass bottle