(E)-N-(pyridin-3-ylmethylidene)hydroxylamine

• ChemBase ID: 41673
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: N(=C\c1cnccc1)/O
• Canonical SMILES: O/N=C/c1cccnc1
• InChI: InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+
• InChIKey: YBKOPFQCLSPTPV-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(pyridin-3-ylmethylidene)hydroxylamine; N-(pyridin-3-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(pyridin-3-ylmethylidene)hydroxylamine; 3-pyridine-aldoxime
• Synonyms: Nicotinaldehyde oxime; 3-Pyridinealdoxime; Pyridine-3-aldoxime; Pyridine-3-carboxaldoxime; 3-吡啶醛肟; 吡啶-3-甲醛肟

Database IDs

• CAS Number: 1193-92-6
• EC Number: 214-782-8
• MDL Number: MFCD00006409
• PubChem SID: 24898713; 162046436
• PubChem CID: 5324568

CALCULATED PROPERTIES

• Acid pKa: 9.667704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4531878
• LogD (pH = 7.4): 0.47474006
• Log P: 0.4775555
• Molar Refractivity: 34.3068 cm^3
• Polarizability: 12.68126 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 151 °C; 148-151°C; 148-151°C; 150-153 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: UT4060000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 98%
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

Sigma Aldrich - P58405

Packaging
25 g in glass bottle