2-chloro-3-fluoro-4-(trifluoromethyl)pyridine

• ChemBase ID: 12038
• Molecular Formular: C6H2ClF4N
• Molecular Mass: 199.5333928
• Monoisotopic Mass: 198.98118963
• SMILES: C(c1ccnc(c1F)Cl)(F)(F)F
• Canonical SMILES: Clc1nccc(c1F)C(F)(F)F
• InChI: InChI=1S/C6H2ClF4N/c7-5-4(8)3(1-2-12-5)6(9,10)11/h1-2H
• InChIKey: YKQVABFVOGPIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-3-fluoro-4-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-3-fluoro-4-(trifluoromethyl)pyridine; 2-Chloro-alpha,alpha,alpha,3-tetrafluoro-4-picoline; 2-Chloro-3-fluoro-4-(trifluoromethyl)pyridine; 2-氯-3-氟-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 628692-22-8
• EC Number: 000-000-0
• MDL Number: MFCD04038326
• PubChem SID: 160975345
• PubChem CID: 2782813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6003456
• LogD (pH = 7.4): 2.6003456
• Log P: 2.6003456
• Molar Refractivity: 35.9573 cm^3
• Polarizability: 12.773177 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 35-37°C/25mm; 35-37°C/25mm
• Refractive Index: 1.44; 1.4400

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%