2,3-dinitrophenol

• ChemBase ID: 152814
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: c1cc(c(c(c1)O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H
• InChIKey: MHKBMNACOMRIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dinitrophenol
• IUPAC Traditional name: 2,3-dinitrofenol
• Synonyms: 2,3-Dinitrophenol; 2,3-二硝基苯酚

Database IDs

• CAS Number: 66-56-8
• EC Number: 200-628-7
• MDL Number: MFCD00024250
• Beilstein Number: 2213580
• PubChem SID: 162246957; 24866383
• PubChem CID: 6191

CALCULATED PROPERTIES

• Acid pKa: 5.460142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2333714
• LogD (pH = 7.4): -0.106156364
• Log P: 1.5496489
• Molar Refractivity: 42.6883 cm^3
• Polarizability: 14.942733 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145 °C

Safety Information

• RTECS: SL2700000
• 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: ≥98.0% (HPLC)
• Contains: ~20% water as stabilizer
• Quality: moistened with water
• Empirical Formula (Hill Notation): C6H4N2O5

DETAILS

Sigma Aldrich - 42155

Packaging
1, 5 g in glass bottle