2,6-dichloropyridin-1-ium-1-olate

• ChemBase ID: 139639
• Molecular Formular: C5H3Cl2NO
• Molecular Mass: 163.98942
• Monoisotopic Mass: 162.95916908
• SMILES: c1cc([n+](c(c1)Cl)[O-])Cl
• Canonical SMILES: [O-][n+]1c(Cl)cccc1Cl
• InChI: InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H
• InChIKey: RFOMGVDPYLWLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridin-1-ium-1-olate
• IUPAC Traditional name: 2,6-dichloropyridin-1-ium-1-olate
• Synonyms: 2,6-Dichloropyridine-N-oxide; NSC 136569; 2,6-Dichloropyridine-1-oxide; 2,6-Dichloropyridine 1-oxide; 2,6-Dichloropyridine N-oxide; 2,6-二氯吡啶N-氧化物; 2,6-二氯吡啶 N-氧化物

Database IDs

• CAS Number: 2587-00-0
• MDL Number: MFCD00130246
• PubChem SID: 162233887; 24881483
• PubChem CID: 817673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1687008
• LogD (pH = 7.4): 1.168701
• Log P: 1.168701
• Molar Refractivity: 36.8252 cm^3
• Polarizability: 13.936529 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Orange-Yellow Crystals
• Melting Point: 136-140°C; 138-142 °C(lit.); 139-140.5°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H3Cl2NO

DETAILS

Sigma Aldrich - 594059

Packaging
1, 5 g in glass bottle