2-chloro-6-(trifluoromethyl)pyridine

• ChemBase ID: 10389
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1c(nc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H
• InChIKey: ADVQMCQMDHBTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-6-trifluoromethylpyridine; 2-Chloro-6-(trifluoromethyl)pyridine; 6-Chloro-alpha,alpha,alpha-trifluoro-2-picoline; 2-Chloro-6-(trifluoromethyl)pyridine; 2-氯-6-(三氟甲基)吡啶

Database IDs

• CAS Number: 39890-95-7; 39890-95-4
• EC Number: 000-000-0
• MDL Number: MFCD00042226
• Beilstein Number: 4308910
• PubChem SID: 24885822; 160973696
• PubChem CID: 602334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.843494
• LogD (pH = 7.4): 2.843494
• Log P: 2.843494
• Molar Refractivity: 35.3689 cm^3
• Polarizability: 12.785119 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-29°C; 28-29°C; 32-36 °C; 32-36°C
• Boiling Point: 60-62 °C/88 mmHg; 60-62°C/8mm; 60-62°C/8mm
• Flash Point: 174.2 °F; 78°C(172°F); 79 °C; 79.4°C
• Hydrophobicity(logP): 2.417

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Store under Argon
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-36
• Safety Statements: 26-45; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3ClF3N

DETAILS

Sigma Aldrich - 684724

Packaging
1 g in glass bottle