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

• ChemBase ID: 158696
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: CCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H14N4O4/c1-2-3-4-7-12-13-10-6-5-9(14(16)17)8-11(10)15(18)19/h5-8,13H,2-4H2,1H3
• InChIKey: XGVOZGLOQUHZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-pentylidenehydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-pentylidenehydrazine
• Synonyms: Valeraldehyde-2,4-dinitrophenylhydrazone; Valeraldehyde-2,4-dinitrophenylhydrazone; Valeraldehyde-2,4-DNPH; 戊醛-2,4-二硝基苯腙; 戊醛-2,4-二硝基苯腙; 戊醛-DNPH

Database IDs

• CAS Number: 2057-84-3
• MDL Number: MFCD00191595
• PubChem SID: 162252832; 24866870; 24868018
• PubChem CID: 9601271

CALCULATED PROPERTIES

• Acid pKa: 13.055609
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8327081
• LogD (pH = 7.4): 3.8459074
• Log P: 3.852544
• Molar Refractivity: 71.9343 cm^3
• Polarizability: 25.231659 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: analytical standard; environmental standard
• Packaging: ampule of 100 mg
• Feature: standard type calibration
• Linear Formula: CH3(CH2)3CH=NNHC6H3(NO2)2

DETAILS

Sigma Aldrich - 429570

Packaging
20 mg in glass bottle