1-(2,4-dinitrophenyl)-2-(prop-2-en-1-ylidene)hydrazine

• ChemBase ID: 156125
• Molecular Formular: C9H8N4O4
• Molecular Mass: 236.18422
• Monoisotopic Mass: 236.05455476
• SMILES: C=C/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: C=C/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H8N4O4/c1-2-5-10-11-8-4-3-7(12(14)15)6-9(8)13(16)17/h2-6,11H,1H2
• InChIKey: JJPZHGIYUVFTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-(prop-2-en-1-ylidene)hydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-(prop-2-en-1-ylidene)hydrazine
• Synonyms: Acrolein-2,4-dinitrophenylhydrazone; 丙烯醛-2,4-二硝基苯腙

Database IDs

• CAS Number: 888-54-0
• MDL Number: MFCD00191599
• Beilstein Number: 5343581
• PubChem SID: 162250263
• PubChem CID: 9568683

CALCULATED PROPERTIES

• Acid pKa: 13.389547
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0040197
• LogD (pH = 7.4): 3.0153239
• Log P: 3.019164
• Molar Refractivity: 62.7531 cm^3
• Polarizability: 21.341597 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C9H8N4O4

DETAILS

Sigma Aldrich - BCR548

Legal Information
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