N-(pyridin-4-ylmethylidene)hydroxylamine

• ChemBase ID: 104569
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: O/N=C/c1ccncc1
• Canonical SMILES: O/N=C/c1ccncc1
• InChI: InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H
• InChIKey: OFYLBLSSPQTTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethylidene)hydroxylamine; (E)-N-(pyridin-4-ylmethylidene)hydroxylamine
• IUPAC Traditional name: 4-pyridinealdoxime
• Synonyms: 4-Pyridinealdoxime; 4-Pyridinecarboxaldoxime; 4-Pyridinealdoxime; PYRIDINE-4-ALDOXIME; Isonicotinaldehyde oxime; 4-吡啶醛肟; 4-吡啶甲醛肟; 4-吡啶醛肟

Database IDs

• CAS Number: 696-54-8
• EC Number: 211-796-6
• MDL Number: MFCD00006446
• Beilstein Number: 2079
• PubChem SID: 24888039; 24848026; 162091696
• PubChem CID: 5324569

CALCULATED PROPERTIES

• Acid pKa: 10.057729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4647507
• LogD (pH = 7.4): 0.47643209
• Log P: 0.4775555
• Molar Refractivity: 34.3068 cm^3
• Polarizability: 12.68072 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133 °C(lit.); 131-133 °C
• Flash Point: 110 °C; 230 °F

Safety Information

• RTECS: NR9410000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (NT); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

MP Biomedicals - 02156440

Crystalline

Sigma Aldrich - 131628

Packaging
100 g in poly bottle