2-chloro-3-(trifluoromethyl)pyridine

• ChemBase ID: 7334
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1ccc(c(n1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ncccc1C(F)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-5-4(6(8,9)10)2-1-3-11-5/h1-3H
• InChIKey: RXATZPCCMYMPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-3-trifluoromethylpyridine; 2-Chloro-3-(trifluoromethyl)pyridine 95%; 2-Chloro-3-(trifluoromethyl)pyridine; 2-Chloro-3-(trifluoromethyl)pyridine; 2-Chloro-3-(trifluoromethyl)pyridine 98%; 2-氯-3-(三氟甲基)吡啶

Database IDs

• CAS Number: 65753-47-1
• EC Number: 424-520-6
• MDL Number: MFCD00042223
• Beilstein Number: 4179716
• PubChem SID: 24870592; 160970641
• PubChem CID: 589833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4576406
• LogD (pH = 7.4): 2.4576437
• Log P: 2.4576437
• Molar Refractivity: 35.7409 cm^3
• Polarizability: 12.793005 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 40°C; 36-40 °C(lit.); 36-40°C; 37-40°C; 38-39°C; 39°C
• Boiling Point: 166-168°C; 166-168°C; 167°C
• Flash Point: 179.6 °F; 82 °C; 82°C
• Hydrophobicity(logP): 2.217

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL; Toxic/Corrosive/Store under Argon
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2926; UN2923
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 2; II
• Risk Statements: 11-25-36/37/38; 24/25-34-48/25-52/53
• Safety Statements: 16-22-36/37/39-45; 23-26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H315-H319-H335; H301-H310-H372-H314-H318-H402-H412
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338; P261-P280-P273-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2926 4.1/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 469378

Packaging
5, 25 g in glass bottle