2,3-dichloro-5-(trichloromethyl)pyridine

• ChemBase ID: 136749
• Molecular Formular: C6H2Cl5N
• Molecular Mass: 265.35178
• Monoisotopic Mass: 262.86298747
• SMILES: c1c(cnc(c1Cl)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: Clc1ncc(cc1Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H2Cl5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
• InChIKey: XVBWGQSXLITICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(trichloromethyl)pyridine
• IUPAC Traditional name: 2,3-dichloro-5-(trichloromethyl)pyridine
• Synonyms: 2,3-Dichloro-5-(trichloromethyl)pyridine; 2,3-Dichloro-5-(trichloromethyl)pyridine; 2,3-二氯-5-(三氯甲基)吡啶

Database IDs

• CAS Number: 69045-83-6
• MDL Number: MFCD03701543
• PubChem SID: 24879838; 162231019
• PubChem CID: 94647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6817482
• LogD (pH = 7.4): 3.6817482
• Log P: 3.6817482
• Molar Refractivity: 55.0501 cm^3
• Polarizability: 20.950895 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 278-279 °C(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 1.636 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5900(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H2Cl5N

DETAILS

Sigma Aldrich - 560022

Packaging
25 g in glass bottle