1,5-difluoro-2,4-dinitrobenzene

• ChemBase ID: 8947
• Molecular Formular: C6H2F2N2O4
• Molecular Mass: 204.0878864
• Monoisotopic Mass: 203.99826299
• SMILES: c1(c(cc(c(c1)F)[N+](=O)[O-])[N+](=O)[O-])F
• Canonical SMILES: Fc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H2F2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
• InChIKey: VILFTWLXLYIEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-difluoro-2,4-dinitrobenzene
• IUPAC Traditional name: 1,5-difluoro-2,4-dinitrobenzene
• Synonyms: 1,3-DIFLUORO-4,6-DINITROBENZENE; DFDNB; 1,5-Difluoro-2,4-dinitrobenzene; 1,5-Difluoro-2,4-dinitrobenzene 97%; 1,5-Difluoro-2,4-dinitrobenzene; FFDNB; 1,5-二氟-2,4-二硝基苯

Database IDs

• CAS Number: 327-92-4
• EC Number: 206-324-0
• MDL Number: MFCD00007052
• Beilstein Number: 1883116
• PubChem SID: 24893327; 24862818; 160972254
• PubChem CID: 67598

CALCULATED PROPERTIES

• Acid pKa: 15.763959
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.138618
• LogD (pH = 7.4): 2.138618
• Log P: 2.138618
• Molar Refractivity: 39.1318 cm^3
• Polarizability: 14.0465355 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.); 72-74°C; 72-76°C; 74-75 °C; 74-75°C

Safety Information

• Storage Warning: TOXIC; Very Toxic/Harmful
• RTECS: CZ5663200
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21-25-36/38-43; 23/24/25-33
• Safety Statements: 24-26-36/37-45; 36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H315-H319-H317; H300-H311-H331-H373
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P311; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• 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); 97%
• Linear Formula: F2C6H2(NO2)2

DETAILS

MP Biomedicals - 05210004

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2770

Protein cross-linking agent.J. Biol. Chem., 971, 246, 6489 also: Biochem.Biophysics. Res. Commun., 1973, 53, 302.

Sigma Aldrich - D102504

Packaging
10 g in glass bottle

Sigma Aldrich - 36930

Other Notes
Cross-linking agent for proteins1,2

REFERENCES

• Reagent for cross-linking of proteins: Biochem. J., 185, 787 (1980).