2,3,6-trifluoro-4-(trifluoromethyl)pyridine

• ChemBase ID: 11781
• Molecular Formular: C6HF6N
• Molecular Mass: 201.0692592
• Monoisotopic Mass: 201.00131836
• SMILES: c1c(nc(c(c1C(F)(F)F)F)F)F
• Canonical SMILES: Fc1nc(F)c(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C6HF6N/c7-3-1-2(6(10,11)12)4(8)5(9)13-3/h1H
• InChIKey: DODFHNWFNCGXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluoro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3,6-trifluoro-4-(trifluoromethyl)pyridine
• Synonyms: 2,3,6-Trifluoro-4-(trifluoromethyl)pyridine; 2,3,6-Trifluoro-4-(trifluoromethyl)pyridine; 2,3,6-三氟-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 84940-46-5
• MDL Number: MFCD03840203
• Beilstein Number: 6399655
• PubChem SID: 160975088; 24884486
• PubChem CID: 2782842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.849389
• LogD (pH = 7.4): 2.849389
• Log P: 2.849389
• Molar Refractivity: 32.5534 cm^3
• Polarizability: 10.748174 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102°C; 102-104 °C; 104-106°C; 104-106°C
• Flash Point: 36 °C; 96.8 °F
• Density: 1.563 g/mL at 25 °C; 1.579
• Refractive Index: 1.3774; n20/D 1.377

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 1992; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-25-36/37/38; 10-36/37/38
• Safety Statements: 23-26-37-60; 26-36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-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 1992 3/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6HF6N

DETAILS

Sigma Aldrich - 660620

Packaging
100, 500 mg in glass bottle