1-(2,4-dinitrophenyl)-2-[(4-methylphenyl)methylidene]hydrazine

• ChemBase ID: 158783
• Molecular Formular: C14H12N4O4
• Molecular Mass: 300.26948
• Monoisotopic Mass: 300.08585488
• SMILES: Cc1ccc(cc1)/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H12N4O4/c1-10-2-4-11(5-3-10)9-15-16-13-7-6-12(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3
• InChIKey: KOMHUUXZDFABJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-[(4-methylphenyl)methylidene]hydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-[(4-methylphenyl)methylidene]hydrazine
• Synonyms: p-Tolualdehyde 2,4-dinitrophenylhydrazone; p-Tolualdehyde-2,4-DNPH; 2,4-二硝基苯腙对甲苯甲醛; 对甲苯甲醛-2,4-DNPH

Database IDs

• CAS Number: 2571-00-8
• MDL Number: MFCD00024382
• PubChem SID: 24867992; 162252918
• PubChem CID: 9561795

CALCULATED PROPERTIES

• Acid pKa: 12.9146595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.827004
• LogD (pH = 7.4): 4.839232
• Log P: 4.8440027
• Molar Refractivity: 84.0703 cm^3
• Polarizability: 29.163528 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-240 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Concentration: (aldehyde, equivalent)
• Grade: analytical standard
• Packaging: ampule of 100 mg
• Feature: standard type calibration
• Linear Formula: CH3C6H4CH=NNHC6H3(NO2)2