3,4-dinitrophenol

• ChemBase ID: 152792
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: c1cc(c(cc1O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H
• InChIKey: AKLOLDQYWQAREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dinitrophenol
• IUPAC Traditional name: 3,4-dinitrofenol
• Synonyms: 3,4-Dinitrophenol; 3,4-二硝基苯酚

Database IDs

• CAS Number: 577-71-9
• EC Number: 209-415-3
• MDL Number: MFCD00143065
• Beilstein Number: 1969398
• PubChem SID: 162246935; 24866404
• PubChem CID: 11348

CALCULATED PROPERTIES

• Acid pKa: 6.0492334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4427015
• LogD (pH = 7.4): 0.25661543
• Log P: 1.5496489
• Molar Refractivity: 42.6883 cm^3
• Polarizability: 14.939651 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1320
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 1
• Risk Statements: 23/24/25-33-51/53
• Safety Statements: 28-37-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H411
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311
• RID/ADR: UN 1320 4.1/PG 1

Product Information

• Purity: ≥97.0% (HPLC)
• Contains: ~20% water as stabilizer
• Quality: moistened with water
• Empirical Formula (Hill Notation): C6H4N2O5

DETAILS

Sigma Aldrich - 42195

Packaging
1, 5 g in glass bottle