4-formylpyridin-1-ium-1-olate

• ChemBase ID: 147143
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1c[n+](ccc1C=O)[O-]
• Canonical SMILES: O=Cc1cc[n+](cc1)[O-]
• InChI: InChI=1S/C6H5NO2/c8-5-6-1-3-7(9)4-2-6/h1-5H
• InChIKey: ZAZQKVZJRMHPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-formylpyridin-1-ium-1-olate
• Synonyms: 4-Pyridinecarboxaldehyde N-oxide; 4-吡啶醛 N-氧化物

Database IDs

• CAS Number: 7216-42-4
• EC Number: 230-602-0
• MDL Number: MFCD00167384
• PubChem SID: 162241334; 24859482
• PubChem CID: 81636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7920834
• LogD (pH = 7.4): -0.79208124
• Log P: -0.7920812
• Molar Refractivity: 34.1746 cm^3
• Polarizability: 11.821206 Å^3
• Polar Surface Area: 42.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152 °C(lit.)

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: 97%
• Empirical Formula (Hill Notation): C6H5NO2

DETAILS

Sigma Aldrich - 324965

Packaging
1 g in glass bottle