2-(chloromethyl)-4-methoxy-3,5-dimethylpyridin-1-ium chloride

• ChemBase ID: 302591
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: Cc1c[nH+]c(c(c1OC)C)CCl.[Cl-]
• Canonical SMILES: COc1c(C)c[nH+]c(c1C)CCl.[Cl-]
• InChI: InChI=1S/C9H12ClNO.ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;/h5H,4H2,1-3H3;1H
• InChIKey: LCJDHJOUOJSJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridin-1-ium chloride
• IUPAC Traditional name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridin-1-ium chloride
• Synonyms: 2-Chloromethyl-3,5-dimethyl-4-methoxypyridine hydrochloride; 2-氯甲基-3,5-二甲基-4-甲氧基吡啶 盐酸盐

Database IDs

• CAS Number: 86604-75-3
• EC Number: 000-000-0
• MDL Number: MFCD00277472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3426785
• LogD (pH = 7.4): 2.236542
• Log P: 2.293459
• Molar Refractivity: 51.2996 cm^3
• Polarizability: 19.38167 Å^3
• Polar Surface Area: 23.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%