2,4-difluoro-1-nitrobenzene

• ChemBase ID: 69525
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1(c(cc(cc1)F)F)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H3F2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
• InChIKey: RJXOVESYJFXCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-1-nitrobenzene
• IUPAC Traditional name: benzene, 2,4-difluoro-1-nitro-
• Synonyms: 2,4-Difluoronitrobenzene; 2,4-Difluoro-1-nitrobenzene; 2,4-Difluoronitrobenzene 99%; 2,4-Difluoro-1-nitrobenzene; 2,4-Difluoronitrobenzene; 2,4-Difluoro-1-nitrobenzene; 2,4-二氟-1-硝基苯; 2,4-二氟硝基苯; 2,4-二氟-1-硝基苯

Database IDs

• CAS Number: 446-35-5
• EC Number: 207-167-0
• MDL Number: MFCD00007050
• Beilstein Number: 2048034
• PubChem SID: 162035251; 24853961
• PubChem CID: 67967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.198634
• LogD (pH = 7.4): 2.198634
• Log P: 2.198634
• Molar Refractivity: 32.8113 cm^3
• Polarizability: 11.865265 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10°C; 9-10 °C(lit.); 9-10°C
• Boiling Point: 203-204 °C(lit.); 203-204°C; 203-204°C
• Flash Point: 195.8 °F; 90°C; 90°C(194°F); 91 °C
• Density: 1.450; 1.451; 1.451 g/mL at 25 °C(lit.)
• Refractive Index: 1.511; 1.5130; n20/D 1.511(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• RTECS: CZ5730000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; III
• Risk Statements: 23/24/25-33-36/37/38; 25-36/37/38; R:25
• Safety Statements: 26-28-36/37-45; 26-45; S:28-29-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H315-H319-H335-H373-H227; H301-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 1

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: F2C6H3NO2

DETAILS

MP Biomedicals - 05215630

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2850

J. Med. Chem., 34, 2671 (19991): Nucleophilic displacement of the ortho- (& para) fluorines is described.

Sigma Aldrich - 233226

Packaging
25, 100 g in glass bottle

REFERENCES

• Nucleophilic displacement of the activated fluorines with 2-ethyl-4-methylimidazole occurs predominantly at the 2-position, or, under more forcing conditions, at both 2- and 4-positions: J. Med. Chem., 34, 2671 (1991).