2-chloro-4-(trifluoromethyl)pyridine

• ChemBase ID: 7430
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1cnc(cc1C(F)(F)F)Cl
• Canonical SMILES: Clc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-5-3-4(1-2-11-5)6(8,9)10/h1-3H
• InChIKey: GBNPVXZNWBWNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-4-trifluoromethylpyridine; 2-Chloro-4-(trifluoromethyl)pyridine 98%; 2-Chloro-4-trifluoromethyl-pyridine; 2-Chloro-4-(trifluoromethyl)pyridine; 2-Chloro-4-(trifluoromethyl)pyridine; 2-氯-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 81565-18-6
• MDL Number: MFCD00042224
• Beilstein Number: 4246276
• PubChem SID: 160970737; 24879833
• PubChem CID: 144958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4576335
• LogD (pH = 7.4): 2.4576435
• Log P: 2.4576437
• Molar Refractivity: 35.7409 cm^3
• Polarizability: 12.781513 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145°C; 146-147 °C(lit.); 48-50°C/15mm
• Flash Point: 40°C; 40°C(104°F)
• Density: 1.411; 1.411 g/mL at 25 °C(lit.)
• Refractive Index: 1.449; 1.4490; n20/D 1.4490(lit.)
• Hydrophobicity(logP): 2.417

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT-HARMFUL, TOXIC
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 10-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 1993 3/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 559989

Packaging
1 g in glass bottle