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

• ChemBase ID: 156902
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: CCCCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H18N4O4/c1-2-3-4-5-6-9-14-15-12-8-7-11(16(18)19)10-13(12)17(20)21/h7-10,15H,2-6H2,1H3
• InChIKey: HAPHKPXFYXPWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-heptylidenehydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-heptylidenehydrazine
• Synonyms: Heptaldehyde-2,4-DNPH; Heptanal 2,4-dinitrophenylhydrazone; 庚醛-2,4-DNPH; 庚醛-2,4-二硝基苯腙

Database IDs

• CAS Number: 2074-05-7
• MDL Number: MFCD00136318
• PubChem SID: 162251039
• PubChem CID: 9568085

CALCULATED PROPERTIES

• Acid pKa: 13.059865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.709206
• LogD (pH = 7.4): 4.7307105
• Log P: 4.7416816
• Molar Refractivity: 81.1363 cm^3
• Polarizability: 28.880762 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102 °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)5CH=NNHC6H3(NO2)2