1-(2,4-dinitrophenyl)-2-(propan-2-ylidene)hydrazine

• ChemBase ID: 156833
• Molecular Formular: C9H10N4O4
• Molecular Mass: 238.2001
• Monoisotopic Mass: 238.07020482
• SMILES: CC(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• Canonical SMILES: CC(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N4O4/c1-6(2)10-11-8-4-3-7(12(14)15)5-9(8)13(16)17/h3-5,11H,1-2H3
• InChIKey: YGIXYAIGWMAGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2-(propan-2-ylidene)hydrazine
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)-2-(propan-2-ylidene)hydrazine
• Synonyms: Acetone-2,4-dinitrophenylhydrazone; Acetone-2,4-dinitrophenylhydrazone; Acetone-2,4-DNPH; 丙酮-2,4-二硝基苯腙; 丙酮-2,4-二硝基苯腙; 丙酮-2,4-DNPH

Database IDs

• CAS Number: 1567-89-1
• MDL Number: MFCD00137172
• Beilstein Number: 960878
• PubChem SID: 24892230; 24867852; 24866871; 162250970
• PubChem CID: 74069

CALCULATED PROPERTIES

• Acid pKa: 12.684349
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7453885
• LogD (pH = 7.4): 2.749068
• Log P: 2.7511127
• Molar Refractivity: 62.5819 cm^3
• Polarizability: 21.594135 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Grade: analytical standard; BCR® certified Reference Material; environmental standard
• Packaging: ampule of 50 mg
• Feature: standard type calibration
• Linear Formula: (CH3)2C=NNHC6H3(NO2)2

DETAILS

Sigma Aldrich - BCR549

Legal Information
BCR is a registered trademark of European Commission

Sigma Aldrich - 429589

Packaging
20 mg in glass bottle