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

• ChemBase ID: 11752
• Molecular Formular: C6H2Cl2F3N
• Molecular Mass: 215.9879896
• Monoisotopic Mass: 214.95163909
• SMILES: c1(cnc(c(c1)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
• InChIKey: ABNQGNFVSFKJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-dichloro-5-(trifluoromethyl)pyridine
• Synonyms: 2,3-Dichloro-5-(trifluoromethyl)pyridine; 2,3-Dichloro-5-(trifluoromethyl)pyridine; 2,3-Dichloro-5-trifluoromethylpyridine; 2,3-二氯-5-(三氟甲基)吡啶

Database IDs

• CAS Number: 69045-84-7
• EC Number: 410-340-5
• MDL Number: MFCD00042243
• PubChem SID: 160975059; 24862619
• PubChem CID: 112234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0616884
• LogD (pH = 7.4): 3.0616884
• Log P: 3.0616884
• Molar Refractivity: 40.5457 cm^3
• Polarizability: 14.835858 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-81°C/20mm; 79-81°C/20mm; 80 °C/20 mmHg(lit.); 80°C/20mm
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(175°F)
• Density: 1.54; 1.549; 1.549 g/mL at 25 °C(lit.)
• Refractive Index: 1.475; 1.4750; n20/D 1.475(lit.)

Safety Information

• Storage Warning: Harmful/Corrosive/Store under Argon; IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 20/22-41-43-51/53
• Safety Statements: 2-24-26-37/39-61; 24-26-37/39-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H332-H411; H318-H302-H332-H317-H227-H411
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P273-P280-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 3082 9/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 366145

Packaging
25 g in glass bottle