4-chloropyridin-1-ium-1-olate

• ChemBase ID: 53988
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: c1c[n+](ccc1Cl)[O-]
• Canonical SMILES: [O-][n+]1ccc(cc1)Cl
• InChI: InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H
• InChIKey: DPJVRASYWYOFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridin-1-ium-1-olate
• IUPAC Traditional name: 4-chloropyridin-1-ium-1-olate; 4-chloropyridine N-oxide
• Synonyms: 4-Chloro-pyridine 1-oxide; 4-Chloropyridine N-oxide; 4-氯吡啶 N-氧化物

Database IDs

• CAS Number: 1121-76-2
• EC Number: 214-336-2
• MDL Number: MFCD00047425
• PubChem SID: 162058751; 24853896
• PubChem CID: 70724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.0994543
• LogD (pH = 7.4): 0.09946105
• Log P: 0.09946114
• Molar Refractivity: 32.3954 cm^3
• Polarizability: 11.82312 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C5H4ClNO

DETAILS

Sigma Aldrich - 232408

Packaging
1, 5 g in glass bottle