2,6-bis(trifluoromethyl)pyridine

• ChemBase ID: 10393
• Molecular Formular: C7H3F6N
• Molecular Mass: 215.0958392
• Monoisotopic Mass: 215.01696842
• SMILES: c1c(nc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cccc(n1)C(F)(F)F)(F)F
• InChI: InChI=1S/C7H3F6N/c8-6(9,10)4-2-1-3-5(14-4)7(11,12)13/h1-3H
• InChIKey: YPDVFTXBESQIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)pyridine
• Synonyms: 2,6-Bis(trifluoromethyl)pyridine; 2,6-Bis(trifluoromethyl)pyridine; 2,6-双(三氟甲基)吡啶

Database IDs

• CAS Number: 455-00-5
• EC Number: 000-000-0
• MDL Number: MFCD00236675
• Beilstein Number: 188806
• PubChem SID: 24884754; 160973700
• PubChem CID: 589864

CALCULATED PROPERTIES

• Molar Refractivity: 35.1045 cm^3
• Polarizability: 12.507594 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.282971
• LogD (pH = 7.4): 3.282971
• Log P: 3.282971

PROPERTIES

Physical Property

• Melting Point: 55-56°C; 55-58°C; 55-59 °C
• Boiling Point: 82 °C/18 mmHg; 82°C/18mm; 82°C/18mm
• Flash Point: 152.6 °F; 67 °C; 67°C(153°F)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Flammable (F); Toxic (T); X
• UN Number: 2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-25-36/37/38; 20/21/22-36/37/38
• Safety Statements: 26-36/37/39; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H315-H319-H335; H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2926 4.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H3F6N

DETAILS

Sigma Aldrich - 665649

Packaging
1 g in glass bottle
250 mg in glass bottle