2-{[2-(4-nitrophenyl)hydrazin-1-ylidene]methyl}pyridine

• ChemBase ID: 158590
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: c1ccnc(c1)/C=N/Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N/N=C/c1ccccn1
• InChI: InChI=1S/C12H10N4O2/c17-16(18)12-6-4-10(5-7-12)15-14-9-11-3-1-2-8-13-11/h1-9,15H
• InChIKey: JXFHYUCJPGWCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-nitrophenyl)hydrazin-1-ylidene]methyl}pyridine
• IUPAC Traditional name: 2-{[2-(4-nitrophenyl)hydrazin-1-ylidene]methyl}pyridine
• Synonyms: 2-Pyridinecarboxaldehyde 4-nitrophenylhydrazone; Picolinaldehyde 4-nitrophenylhydrazone; Pyridine-2-carboxaldehyde 4-nitrophenylhydrazone; 吡啶-2-甲醛4-硝基苯基腙

Database IDs

• CAS Number: 70421-66-8
• MDL Number: MFCD00012100
• PubChem SID: 162252726; 24859226
• PubChem CID: 9562617

CALCULATED PROPERTIES

• Acid pKa: 14.547757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1946514
• LogD (pH = 7.4): 3.1972613
• Log P: 3.1974676
• Molar Refractivity: 68.1581 cm^3
• Polarizability: 24.590342 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-259 °C(lit.); 256-259°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: 97%; 98%
• Empirical Formula (Hill Notation): C12H10N4O2

DETAILS

Sigma Aldrich - 323195

Application
pH indicator and Pd reagent.
Packaging
5 g in glass bottle