1-(2,4-dinitrophenyl)-2-octylidenehydrazine

• ChemBase ID: 156957
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: CCCCCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCCCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H20N4O4/c1-2-3-4-5-6-7-10-15-16-13-9-8-12(17(19)20)11-14(13)18(21)22/h8-11,16H,2-7H2,1H3
• InChIKey: HIPWOUSEWCCFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-octylidenehydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-octylidenehydrazine
• Synonyms: Octyl aldehyde-2,4-DNPH; Caprylic aldehyde-2,4-DNPH; Octanal 2,4-dinitrophenylhydrazone; 辛醛-2,4-DNPH; 辛醛 2,4-二硝基苯腙

Database IDs

• CAS Number: 1726-77-8
• MDL Number: MFCD00024383
• PubChem SID: 162251094
• PubChem CID: 5365963

CALCULATED PROPERTIES

• Acid pKa: 13.062502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.146076
• LogD (pH = 7.4): 5.1725984
• Log P: 5.18625
• Molar Refractivity: 85.7373 cm^3
• Polarizability: 30.708605 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98-101 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.5% (HPLC/CHN)
• Grade: analytical standard, for environmental analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Feature: standard type calibration
• Linear Formula: CH3(CH2)6CH=NNHC6H3(NO2)2