2,5-dichloro-4-(trifluoromethyl)pyridine

• ChemBase ID: 32924
• Molecular Formular: C6H2Cl2F3N
• Molecular Mass: 215.9879896
• Monoisotopic Mass: 214.95163909
• SMILES: c1(cc(c(cn1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H2Cl2F3N/c7-4-2-12-5(8)1-3(4)6(9,10)11/h1-2H
• InChIKey: GFTRYJQAASFSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,5-dichloro-4-(trifluoromethyl)pyridine
• Synonyms: 2,5-Dichloro-4-(trifluoromethyl)pyridine; 2,5-Dichloro-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 89719-92-6
• MDL Number: MFCD09749663
• PubChem SID: 160996231
• PubChem CID: 26986016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0616882
• LogD (pH = 7.4): 3.0616884
• Log P: 3.0616884
• Molar Refractivity: 40.5457 cm^3
• Polarizability: 14.819772 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C
• Boiling Point: 76°C/18mm
• Flash Point: >110 °C; >230 °F
• Density: 1.542 g/mL at 25 °C
• Refractive Index: n20/D 1.482

Safety Information

• Storage Warning: IRRITANT-HARMFUL, FLAMMABLE; Toxic
• European Hazard Symbols: Toxic (T); X
• UN Number: UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22-36/37/38; 25-36/37/38
• Safety Statements: 26-36/37-60; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C6H2Cl2F3N

DETAILS

Sigma Aldrich - 739391

Packaging
500 mg in glass bottle