2,3-bis(trifluoromethyl)pyridine

• ChemBase ID: 10410
• Molecular Formular: C7H3F6N
• Molecular Mass: 215.0958392
• Monoisotopic Mass: 215.01696842
• SMILES: c1cnc(c(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1ncccc1C(F)(F)F)(F)F
• InChI: InChI=1S/C7H3F6N/c8-6(9,10)4-2-1-3-14-5(4)7(11,12)13/h1-3H
• InChIKey: RRNXYHYDSDAOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-bis(trifluoromethyl)pyridine
• Synonyms: 2,3-Bis(trifluoromethyl)pyridine; 2,3-Bis(trifluoromethyl)pyridine; 2,3-双(三氟甲基)吡啶

Database IDs

• CAS Number: 1644-68-4
• EC Number: 000-000-0
• MDL Number: MFCD03093763
• Beilstein Number: 1622028
• PubChem SID: 160973717; 24884755
• PubChem CID: 589865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.897117
• LogD (pH = 7.4): 2.8971207
• Log P: 2.8971207
• Molar Refractivity: 35.4765 cm^3
• Polarizability: 12.504814 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2°C
• Boiling Point: 85 °C/18 mmHg; 85°C/18mm; 85°C/18mm
• Flash Point: 158 °F; 70 °C; 70°C(158°F)
• Density: 1.498 g/mL at 25 °C; 1.500
• Refractive Index: 1.394; 1.3940; n20/D 1.393

Safety Information

• Storage Warning: IRRITANT; Irritant/Flammable
• European Hazard Symbols: Toxic (T); X
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38; 25-36/37/38
• Safety Statements: 23-26-36/37/39; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H332-H315-H319-H335; H300-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P264-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 2810 6.1/PG 3

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C7H3F6N

DETAILS

Sigma Aldrich - 665657

Packaging
1 g in glass bottle
250 mg in glass bottle