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

• ChemBase ID: 7240
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: c1(ccc(c(c1)C(F)(F)F)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
• InChIKey: WMQOSURXFLBTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-fluoro-1-nitro-2-(trifluoromethyl)benzene
• Synonyms: 2-Nitro-α,α,α,5-tetrafluorotoluene; 5-Fluoro-2-nitrobenzotrifluoride; 4-Fluoro-1-nitro-2-(trifluoromethyl)benzene; α,α,α,5-Tetrafluoro-2-nitrotoluene; 1-Fluoro-3-trifluoromethyl-4-nitrobenzene; 4-Fluoro-6-(trifluoromethyl)nitrobenzene; 4-Nitro-3-(trifluoromethyl)fluorobenzene; 5-Fluoro-2-nitro(trifluoromethyl)benzene; NSC 10304; 5-Fluoro-2-nitrobenzotrifluoride; 4-Fluoro-2-(trifluoromethyl)nitrobenzene; 2-Nitro-5,alpha,alpha,alpha-tetrafluorotoluene; 5-Fluoro-2-nitrobenzotrifluoride 99%; 4-fluoro-1-nitro-2-(trifluoromethyl)benzene; 2-硝基-5-氟三氟甲苯; 5-氟-2-硝基三氟甲苯; 5-氟-2硝基三氟甲苯

Database IDs

• CAS Number: 393-09-9
• MDL Number: MFCD00039741
• Beilstein Number: 3304470
• PubChem SID: 160970547; 24862585
• PubChem CID: 223094

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: 13.609036 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil
• Melting Point: 22-24°C; 23 - 25°C; 23 °C(lit.); 23°C
• Boiling Point: 198-199 °C(lit.); 198-199°C; 87-88°C/2mm
• Flash Point: 192.2 °F; 88°C; 88°C(190°F); 89 °C
• Density: 1.497; 1.497 g/mL at 25 °C(lit.)
• Refractive Index: 1.46; 1.4600; n20/D 1.46(lit.)
• Hydrophobicity(logP): 2.911

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1325; UN2811
• German water hazard class: 3
• Hazard Class: 4.1; 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-28-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%; 97%; 98%; 98+%; 99%
• Linear Formula: FC6H3(NO2)CF3

DETAILS

MP Biomedicals - 05215262

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 365831

Packaging
5 g in glass bottle

Toronto Research Chemicals - F594600

A tri-substitiuted benzene derivative used in the preparation of androgen receptor modulators and other pharmaceutical compounds.

REFERENCES

• Trump, R.P. et al.: J. Comb. Chem., 9, 107 (2007)