2,6-dichloro-3-(trifluoromethyl)pyridine

• ChemBase ID: 13708
• Molecular Formular: C6H2Cl2F3N
• Molecular Mass: 215.9879896
• Monoisotopic Mass: 214.95163909
• SMILES: c1c(nc(c(c1)C(F)(F)F)Cl)Cl
• Canonical SMILES: FC(c1ccc(nc1Cl)Cl)(F)F
• InChI: InChI=1S/C6H2Cl2F3N/c7-4-2-1-3(5(8)12-4)6(9,10)11/h1-2H
• InChIKey: UPWAAFFFSGQECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,6-dichloro-3-(trifluoromethyl)pyridine
• Synonyms: 2,6-Dichloro-alpha,alpha,alpha-trifluoro-3-picoline; 2,6-Dichloro-3-(trifluoromethyl)pyridine; 2,6-Dichloro-3-(trifluoromethyl)pyridine; 2,6-二氯-3-(三氟甲基)吡啶

Database IDs

• CAS Number: 55304-75-1
• EC Number: 259-585-8
• MDL Number: MFCD00042245
• Beilstein Number: 1570287
• PubChem SID: 24883616; 160977015; 24883918
• PubChem CID: 1810337

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: 14.864186 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6-7°C
• Boiling Point: 194-196 °C(lit.); 194-196 °C/760 mmHg; 194-196°C; 194-196°C
• Flash Point: 103 °C; 103°C; 217.4 °F
• Density: 2.00 g/mL at 25 °C; 2.008; 2.008 g/mL at 25 °C(lit.)
• Refractive Index: 1.4845; 1.4855; n20/D 1.4848; n20/D 1.4850(lit.)
• Hydrophobicity(logP): 2.941

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/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: 26-36/37; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P264-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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2Cl2F3N

DETAILS

Sigma Aldrich - 648884

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 652997

Packaging
250 mg in glass bottle