2,3,6-trinitrophenol

• ChemBase ID: 152102
• Molecular Formular: C6H3N3O7
• Molecular Mass: 229.10392
• Monoisotopic Mass: 228.99709945
• SMILES: c1cc(c(c(c1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1O)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2,10H
• InChIKey: UPOHJPYGIYINKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trinitrophenol
• IUPAC Traditional name: 2,3,6-trinitrophenol
• Synonyms: 2,3,6-Trinitrophenol; 2,3,6-三硝基苯酚

Database IDs

• CAS Number: 603-10-1
• MDL Number: MFCD00043147
• Beilstein Number: 3149687
• PubChem SID: 162246247; 24889734
• PubChem CID: 3013916

CALCULATED PROPERTIES

• Acid pKa: 2.7087588
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.25263447
• LogD (pH = 7.4): -0.2919795
• Log P: 1.4896331
• Molar Refractivity: 50.013 cm^3
• Polarizability: 17.090199 Å^3
• Polar Surface Area: 157.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1344
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 1
• Risk Statements: 1-4-11-24/25
• Safety Statements: 7-16-35-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H311
• GHS Precautionary statements: P210-P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1344 4.1/PG 1
• Supplemental Hazard Statements: Explosive when dry.

Product Information

• Purity: ≥95.0% (calc. based on dry substance, HPLC)
• Contains: ~40% water as stabilizer
• Quality: moistened with water
• Empirical Formula (Hill Notation): C6H3N3O7

DETAILS

Sigma Aldrich - 92825

Packaging
1 g in glass bottle