1,4-dinitrobenzene

• ChemBase ID: 109222
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: [O-][N+](=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
• InChIKey: FYFDQJRXFWGIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dinitrobenzene
• IUPAC Traditional name: p-dinitrobenzene
• Synonyms: p-Dinitrobenzene; p-DINITROBENZENE; 1,4-Dinitrobenzene; 1,4-二硝基苯; 对二硝基苯

Database IDs

• CAS Number: 100-25-4
• EC Number: 202-833-7
• MDL Number: MFCD00007314
• Beilstein Number: 1105828
• Merck Index: 143273
• PubChem SID: 24846575; 24866300; 162094792; 24867756; 24869582
• PubChem CID: 7492

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8532141
• LogD (pH = 7.4): 1.8532141
• Log P: 1.8532141
• Molar Refractivity: 38.699 cm^3
• Polarizability: 14.232725 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173 °C; 170-173 °C(lit.); 172-176°C; 173°C
• Boiling Point: 183.4 °C/34 mmHg(lit.); 299°C; 299°C
• Flash Point: 150 °C; 150°C(302°F); 302 °F
• Density: 1.625; 1.625 g/ml; 1.625 g/mL at 25 °C(lit.)

Safety Information

• RTECS: CZ7525000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3443; UN3443
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26/27/28-33-50/53; R:26/27/28-33-50/53
• Safety Statements: 28-36/37-45-60-61; S:28-45-60-61-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H400-H410; H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310; P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A
• 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 3443 6.1/PG 2

Product Information

• Purity: ≥94% (HPLC); 98%; 98+%
• Grade: analytical standard; analytical standard, for environmental analysis; technical
• Packaging: ampule of 1000 mg
• Linear Formula: C6H4(NO2)2

DETAILS

MP Biomedicals - 05210264

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 102369

Packaging
5, 25 g in glass bottle

REFERENCES

• Displacement of one activated nitro-group by phenoxides has been used as a route to hindered diaryl ethers: J. Chem. Soc., Perkin 1, 3229 (1988):