N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine

• ChemBase ID: 103455
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: O/N=C(/c1ccccc1)\c1ncccc1
• Canonical SMILES: O/N=C(\c1ccccn1)/c1ccccc1
• InChI: InChI=1S/C12H10N2O/c15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9,15H
• InChIKey: RSJDEVMJZLLAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
• Synonyms: Phenyl 2-pyridyl ketoxime; PPKO; syn-PHENYL-2-PYRIDYLKETOXIME; 苯基-2-吡啶基酮肟

Database IDs

• CAS Number: 1826-28-4
• EC Number: 217-374-8
• MDL Number: MFCD00006310
• PubChem SID: 24858215; 162105830
• PubChem CID: 5375535

CALCULATED PROPERTIES

• Acid pKa: 7.3561506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6039476
• LogD (pH = 7.4): 2.2886791
• Log P: 2.6102564
• Molar Refractivity: 57.9263 cm^3
• Polarizability: 22.263386 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156 °C(lit.)

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H10N2O

DETAILS

MP Biomedicals - 02151845

White needles Photometric reagent for Fe and Pb. Almost insoluble in water, but soluble in organic solvents and dilute mineral acids.

Sigma Aldrich - 301884

Packaging
5 g in glass bottle
Quality
May exhibit syn and anti forms