1-(2,4-dinitrophenyl)-2-[(3-methylphenyl)methylidene]hydrazine

• ChemBase ID: 147342
• Molecular Formular: C14H12N4O4
• Molecular Mass: 300.26948
• Monoisotopic Mass: 300.08585488
• SMILES: Cc1cccc(c1)/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Cc1cccc(c1)/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H12N4O4/c1-10-3-2-4-11(7-10)9-15-16-13-6-5-12(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3
• InChIKey: PQBRXQUGVASQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-[(3-methylphenyl)methylidene]hydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-[(3-methylphenyl)methylidene]hydrazine
• Synonyms: m-Tolualdehyde 2,4-dinitrophenylhydrazone

Database IDs

• CAS Number: 2880-05-9
• MDL Number: MFCD00191585
• PubChem SID: 24866880; 162241532
• PubChem CID: 9604108

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.8289742
• LogD (pH = 7.4): 4.8396993
• Log P: 4.8440027
• Molar Refractivity: 84.0703 cm^3
• Polarizability: 29.163727 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.846164

PROPERTIES

Physical Property

• Melting Point: 211-213 °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: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: environmental standard
• Linear Formula: CH3C6H4CH=NNHC6H3(NO2)2

DETAILS

Sigma Aldrich - 429686

Packaging
20 mg in glass bottle