2-methyl-4,6-dinitrophenol

• ChemBase ID: 107456
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: Cc1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
• InChIKey: ZXVONLUNISGICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,6-dinitrophenol
• IUPAC Traditional name: sinox; lipan
• Synonyms: 3,5-DINITRO-2-HYDROXYTOLUENE; 2-Methyl-4,6-dinitrophenol; DNOC; 2-Methyl-4,6-dinitrophenol; 3,5-Dinitro-2-hydroxytoluene; 4,6-Dinitro-2-methylphenol; 4,6-Dinitro-o-cresol; DNOC; 4,6-二硝基邻甲酚; 3,5-二硝基-2-羟基甲苯; 4,6-二硝基-2-甲酚; 4,6-二硝基-邻甲酚; 4,6-二硝基邻甲酚

Database IDs

• CAS Number: 534-52-1
• EC Number: 208-601-1
• MDL Number: MFCD00007105
• Beilstein Number: 2054389
• PubChem SID: 162093389; 24899243; 24872086; 24868946
• PubChem CID: 10800

CALCULATED PROPERTIES

• Acid pKa: 4.449392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0255102
• LogD (pH = 7.4): 0.14167987
• Log P: 2.0630703
• Molar Refractivity: 47.7295 cm^3
• Polarizability: 16.66784 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C; 85.8°C
• Boiling Point: 312°C

Safety Information

• RTECS: GO9625000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1598
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-38-41-43-44-50/53-68; R:26/27/28-38-40-41-43-44-50/53
• Safety Statements: 36/37-45-60-61; S:45-60-61-36/37
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H315-H317-H318-H330-H341-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1598 6.1/PG 2
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard; PESTANAL®, analytical standard; technical
• Packaging: ampule of 1000 mg
• Impurities: 8-12% water
• Empirical Formula (Hill Notation): C7H6N2O5

DETAILS

MP Biomedicals - 05203810

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 45464

Legal Information
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