2,5-dinitrophenol

• ChemBase ID: 147732
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: c1cc(c(cc1[N+](=O)[O-])O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H
• InChIKey: UWEZBKLLMKVIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dinitrophenol
• IUPAC Traditional name: 2,5-dinitrofenol
• Synonyms: γ-Dinitrophenol; 2,5-Dinitrophenol; γ-二硝基酚; 2,5-二硝基苯酚

Database IDs

• CAS Number: 329-71-5
• EC Number: 206-348-1
• MDL Number: MFCD00007108
• Beilstein Number: 1913411
• PubChem SID: 24893584; 162241916
• PubChem CID: 9492

CALCULATED PROPERTIES

• Acid pKa: 5.214366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0920997
• LogD (pH = 7.4): -0.2022929
• Log P: 1.5496489
• Molar Refractivity: 42.6883 cm^3
• Polarizability: 14.938314 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106 °C(lit.)

Safety Information

• RTECS: SL2900000
• 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
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1320 4.1/PG 1

Product Information

• Purity: 97%
• Contains: ~20% water
• Linear Formula: (O2N)2C6H3OH

DETAILS

Sigma Aldrich - D198609

Packaging
1 g in glass bottle