4-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]butanoic acid

• ChemBase ID: 156394
• Molecular Formular: C10H10N4O6
• Molecular Mass: 282.2096
• Monoisotopic Mass: 282.06003406
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N/N=C/CCC(=O)O
• Canonical SMILES: OC(=O)CC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O6/c15-10(16)2-1-5-11-12-8-4-3-7(13(17)18)6-9(8)14(19)20/h3-6,12H,1-2H2,(H,15,16)
• InChIKey: XIQVJSLOJWLIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]butanoic acid
• IUPAC Traditional name: 4-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]butanoic acid
• Synonyms: Butyraldehydic acid 2,4-dinitrophenylhydrazone; Succinaldehydic acid 2,4-dinitrophenylhydrazone; 丁醛酸-2,4-二硝基苯腙; 琥珀半醛-2,4-二硝基苯腙

Database IDs

• CAS Number: 4093-65-6
• MDL Number: MFCD02093586
• PubChem SID: 162250532
• PubChem CID: 15107201

CALCULATED PROPERTIES

• Acid pKa: 2.794809
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.4338788
• LogD (pH = 7.4): -1.396383
• Log P: 0.9263094
• Molar Refractivity: 68.9987 cm^3
• Polarizability: 24.113392 Å^3
• Polar Surface Area: 153.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥200 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Grade: analytical standard, for environmental analysis
• Impurities: ≤0.5% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Feature: standard type calibration
• Empirical Formula (Hill Notation): C10H10N4O6