4-methyl-2,6-dinitrophenol

• ChemBase ID: 151192
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3
• InChIKey: HOYRZHJJAHRMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,6-dinitrophenol
• IUPAC Traditional name: victoria yellow
• Synonyms: 2,6-Dinitro-4-methylphenol; 2,6-Dinitro-p-cresol; 3,5-Dinitro-4-hydroxytoluene; 4-Methyl-2,6-dinitrophenol; 2,6-二硝基-4-甲基苯酚; 2,6-二硝基对甲酚; 3,5-二硝基-4-羟基甲苯; 4-甲基-2,6-二硝基苯酚

Database IDs

• CAS Number: 609-93-8
• EC Number: 210-203-8
• MDL Number: MFCD00007121
• Beilstein Number: 1978786
• PubChem SID: 24853638; 162245349; 24866372
• PubChem CID: 11872

CALCULATED PROPERTIES

• Acid pKa: 4.023686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71863794
• LogD (pH = 7.4): 0.20215979
• Log P: 2.0630703
• Molar Refractivity: 47.7295 cm^3
• Polarizability: 16.669584 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C; 76-80 °C(lit.)

Safety Information

• RTECS: GO9800000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC); 90%
• Grade: purum
• Contains: 10% water
• Linear Formula: CH3C6H2(NO2)2OH

DETAILS

Sigma Aldrich - 227536

Packaging
5 g in glass bottle