3,5-dichloropyridin-1-ium-1-olate

• ChemBase ID: 139501
• Molecular Formular: C5H3Cl2NO
• Molecular Mass: 163.98942
• Monoisotopic Mass: 162.95916908
• SMILES: c1c(c[n+](cc1Cl)[O-])Cl
• Canonical SMILES: [O-][n+]1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C5H3Cl2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H
• InChIKey: RODXBOIDZPQDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridin-1-ium-1-olate
• IUPAC Traditional name: 3,5-dichloropyridin-1-ium-1-olate
• Synonyms: 3,5-dichloropyridin-1-ium-1-olate; 3,5-Dichloropyridine N-oxide; 3,5-二氯吡啶 N-氧化物

Database IDs

• CAS Number: 15177-57-8
• MDL Number: MFCD00955620
• PubChem SID: 162233749; 24881633
• PubChem CID: 276223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.70350534
• LogD (pH = 7.4): 0.7035058
• Log P: 0.7035058
• Molar Refractivity: 37.2002 cm^3
• Polarizability: 13.8174 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113 °C(lit.); 89 - 91°C
• Hydrophobicity(logP): 0.784

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H3Cl2NO

DETAILS

Sigma Aldrich - 596515

Packaging
5 g in glass bottle