4-chloro-3-methylpyridin-1-ium chloride

• ChemBase ID: 284801
• Molecular Formular: C6H7Cl2N
• Molecular Mass: 164.03248
• Monoisotopic Mass: 162.99555459
• SMILES: [nH+]1cc(c(Cl)cc1)C.[Cl-]
• Canonical SMILES: Cc1c[nH+]ccc1Cl.[Cl-]
• InChI: InChI=1S/C6H6ClN.ClH/c1-5-4-8-3-2-6(5)7;/h2-4H,1H3;1H
• InChIKey: WPIUSHWGBZMBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylpyridin-1-ium chloride
• IUPAC Traditional name: 4-chloro-3-methylpyridin-1-ium chloride
• Synonyms: 4-chloro-3-methylpyridin-1-ium chloride; 4-Chloro-3-methylpyridine hydrochloride; 4-氯-3-甲基吡啶.盐酸盐

Database IDs

• CAS Number: 19524-08-4
• EC Number: 000-000-0
• MDL Number: MFCD03092890
• Beilstein Number: 107953
• PubChem SID: 180670332
• PubChem CID: 45925630

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8368165
• LogD (pH = 7.4): 1.8725594
• Log P: 1.8730395
• Molar Refractivity: 35.0058 cm^3
• Polarizability: 13.307883 Å^3
• Polar Surface Area: 14.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 185°C
• Hydrophobicity(logP): 1.941

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: 95%; 97%