1-butylidene-2-(2,4-dinitrophenyl)hydrazine

• ChemBase ID: 158691
• Molecular Formular: C10H12N4O4
• Molecular Mass: 252.22668
• Monoisotopic Mass: 252.08585488
• SMILES: CCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H12N4O4/c1-2-3-6-11-12-9-5-4-8(13(15)16)7-10(9)14(17)18/h4-7,12H,2-3H2,1H3
• InChIKey: IKGRHEWIFBFXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylidene-2-(2,4-dinitrophenyl)hydrazine
• IUPAC Traditional name: 1-butylidene-2-(2,4-dinitrophenyl)hydrazine
• Synonyms: Butyraldehyde-2,4-dinitrophenylhydrazone; Butyraldehyde-2,4-dinitrophenylhydrazone; Butyraldehyde-2,4-DNPH; 丁醛-2,4-二硝基苯腙; 丁醛-2,4-二硝基苯腙; 丁醛-2,4-DNPH

Database IDs

• CAS Number: 1527-98-6
• MDL Number: MFCD00191327
• PubChem SID: 24867878; 162252827; 24866875
• PubChem CID: 9601272

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.393071
• LogD (pH = 7.4): 3.4030077
• Log P: 3.4079754
• Molar Refractivity: 67.3333 cm^3
• Polarizability: 23.411196 Å^3
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.054325

PROPERTIES

Physical Property

• Melting Point: 117-119 °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: CH3CH2CH2CH=NNHC6H3(NO2)2

DETAILS

Sigma Aldrich - 429635

Packaging
20 mg in glass bottle