2,6-dichloro-4-(trifluoromethyl)pyridine

• ChemBase ID: 22251
• Molecular Formular: C6H2Cl2F3N
• Molecular Mass: 215.9879896
• Monoisotopic Mass: 214.95163909
• SMILES: c1(cc(cc(n1)Cl)C(F)(F)F)Cl
• Canonical SMILES: FC(c1cc(Cl)nc(c1)Cl)(F)F
• InChI: InChI=1S/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-5(8)12-4/h1-2H
• InChIKey: KVNQWVYYVLCZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)pyridine
• Synonyms: 4-Trifluoromethyl-2,6-dichloroprydine; 2,6-Dichloro-4-(trifluoromethyl)pyridine; 2,6-Dichloro-4-(trifluoromethyl)pyridine; 2,6-二氯-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 39890-98-7
• MDL Number: MFCD00042246
• PubChem SID: 160985558
• PubChem CID: 520968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2818656
• LogD (pH = 7.4): 3.2818656
• Log P: 3.2818656
• Molar Refractivity: 41.607 cm^3
• Polarizability: 14.854162 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-57 °C/10 mmHg; 56-57°C/10mm; 70-75°C/25mm; 70-75°C/25mm
• Flash Point: 185 °F; 85 °C; 85°C
• Density: 1.505; 1.505 g/mL at 25 °C
• Refractive Index: 1.473; n20/D 1.473

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Irritant/Store under Argon
• European Hazard Symbols: Toxic (T); X
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-36/37/38
• Safety Statements: 26-45; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-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 3

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2Cl2F3N

DETAILS

Sigma Aldrich - 700649

Packaging
1, 5 g in glass bottle
500 mg in glass bottle

Toronto Research Chemicals - D435910

A tri-substituted pyridine used in the preparation of pharmaceuticals agents with antitumor activities.