2,6-dinitrophenol

• ChemBase ID: 107683
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H
• InChIKey: JCRIDWXIBSEOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitrophenol
• IUPAC Traditional name: β-dinitro-phenol; 2,6-dinitro-phenol
• Synonyms: β-Dinitrophenol; 2,6-Dinitrophenol; 2,6-DINITROPHENOL; β-二硝基苯酚; 2,6-二硝基苯酚

Database IDs

• CAS Number: 573-56-8
• EC Number: 209-357-9
• MDL Number: MFCD00024235
• Beilstein Number: 1913410
• PubChem SID: 162088332; 24893585
• PubChem CID: 11312

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6279056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.014210541
• LogD (pH = 7.4): -0.29177964
• Log P: 1.5496489
• Molar Refractivity: 42.6883 cm^3
• Polarizability: 14.940602 Å^3
• Polar Surface Area: 111.87 Å^2

PROPERTIES

Physical Property

• Melting Point: 61-63 °C(lit.)
• Vapor Density: 6.35 (vs air)

Safety Information

• RTECS: SL2975000
• 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: 23/24/25-33-50/53
• Safety Statements: 36/37-45-61
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H311-H330-H373-H400-H411
• GHS Precautionary statements: P210-P260-P273-P280-P284-P301 + P310
• RID/ADR: UN 1320 4.1/PG 1

Product Information

• Purity: 95%
• Impurities: ≤6% 2,4-Dinitrophenol
• Contains: 20% water
• Linear Formula: (O2N)2C6H3OH

DETAILS

MP Biomedicals - 05204581

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D198803

Packaging
1, 5 g in glass bottle