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

• ChemBase ID: 158552
• Molecular Formular: C12H16N4O4
• Molecular Mass: 280.27984
• Monoisotopic Mass: 280.11715501
• SMILES: CCCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H16N4O4/c1-2-3-4-5-8-13-14-11-7-6-10(15(17)18)9-12(11)16(19)20/h6-9,14H,2-5H2,1H3
• InChIKey: SJUYYAXVFFVQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-hexylidenehydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-hexylidenehydrazine
• Synonyms: Hexanal 2,4-dinitrophenylhydrazone; Hexanal 2,4-dinitrophenylhydrazone; Hexaldehyde-2,4-DNPH; 正己醛2,4-二硝基苯腙; 正己醛2,4-二硝基苯腙; 己醛-2,4-DNPH

Database IDs

• CAS Number: 1527-97-5
• MDL Number: MFCD00191624
• PubChem SID: 162252688; 24866876; 24867928
• PubChem CID: 9601273

CALCULATED PROPERTIES

• Acid pKa: 13.057568
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2714205
• LogD (pH = 7.4): 4.2884784
• Log P: 4.297113
• Molar Refractivity: 76.5353 cm^3
• Polarizability: 27.054995 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103 °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)4CH=NNHC6H3(NO2)2

DETAILS

Sigma Aldrich - 429643

包装
20 mg in glass bottle