1-fluoro-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 69560
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: C(c1cc(c(cc1)F)[N+](=O)[O-])(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
• InChIKey: HLDFCCHSOZWKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: FNBT; 3-Nitro-α,α,α,4-tetrafluorotoluene; 4,α,α,α-Tetrafluoro-3-nitrotoluene; 4-Fluoro-3-nitrobenzotrifluoride; 2-Fluoro-5-(trifluoromethyl)nitrobenzene; 4-Fluoro-3-Nitrobenzotrifluoride; 1-Fluoro-2-nitro-4-(trifluoromethyl)benzene; 4-Fluoro-3-nitrobenzotrifluoride 99%; 3-硝基-α,α,α,4-四氟甲苯; 4,α,α,α-四氟-3-硝基甲苯; 4-氟-3-硝基三氟甲苯

Database IDs

• CAS Number: 367-86-2
• EC Number: 206-702-5
• MDL Number: MFCD00007059
• Beilstein Number: 1880508
• PubChem SID: 24852829; 162035286; 24887591; 24861423
• PubChem CID: 67778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9337804
• LogD (pH = 7.4): 2.9337804
• Log P: 2.9337804
• Molar Refractivity: 38.5686 cm^3
• Polarizability: 13.609309 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: deep greenish-yellow
• Boiling Point: 91-92°C/15mm; 92 °C/15 mmHg(lit.); 92°C; 92°C/15mm
• Flash Point: 33 °C; 33°C; 90°C(194°F); 91.4 °F
• Density: 1.494; 1.494 g/mL at 25 °C(lit.)
• Refractive Index: 1.462; 1.4620; n20/D 1.462; n20/D 1.462(lit.)

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN2810
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 20/21/22-36/38; R:36/37/38
• Safety Statements: 26; 26-28-36/37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H311-H302-H332-H315-H319-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: >98.0% (GC); 95+%; 96%; 97%; 98%; 99%
• Grade: derivatization reagent for HPLC; puriss. p.a.
• Linear Formula: FC6H3(NO2)CF3

DETAILS

MP Biomedicals - 05224049

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3950

JOC., 56, 6406 (1991): Nitro group can be displaced using KF in sulpholane with the presence of a nitrile trap.

Sigma Aldrich - 214337

Packaging
5 g in glass bottle

Sigma Aldrich - 346640

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 80923

Other Notes
Derivatizing agent for the HPLC assay of polyamines1

REFERENCES

• The nitro-group can be selectively displaced with KF in sulfolane, in the presence of phthaloyl chloride as a nitrite trap: J. Org. Chem., 56, 6406 (1991).