4-chloro-3-(trifluoromethyl)pyridin-1-ium chloride

• ChemBase ID: 294992
• Molecular Formular: C6H4Cl2F3N
• Molecular Mass: 218.0038696
• Monoisotopic Mass: 216.96728915
• SMILES: c1c[nH+]cc(c1Cl)C(F)(F)F.[Cl-]
• Canonical SMILES: Clc1cc[nH+]cc1C(F)(F)F.[Cl-]
• InChI: InChI=1S/C6H3ClF3N.ClH/c7-5-1-2-11-3-4(5)6(8,9)10;/h1-3H;1H
• InChIKey: HCKXJUZITVCDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethyl)pyridin-1-ium chloride
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)pyridin-1-ium chloride
• Synonyms: 4-Chloro-3-(trifluoromethyl)pyridine hydrochloride; 4-氯-3-三氟甲基吡啶.盐酸盐

Database IDs

• CAS Number: 732306-24-0
• EC Number: 000-000-0
• MDL Number: MFCD04972770
• PubChem SID: 180680523
• PubChem CID: 45925642

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.235265
• LogD (pH = 7.4): 2.2374387
• Log P: 2.2374666
• Molar Refractivity: 35.9383 cm^3
• Polarizability: 12.974561 Å^3
• Polar Surface Area: 14.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 135°C subl.

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%