4-Fluoro-3-nitrobenzotrifluoride
1-FLUORO-2-NITRO-4-(TRIFLUOROMETHYL)BENZENE · FNBT · TIMTEC-BB SBB009902 · 4-Fluoro-3-nitrobenz · Fluoro-3-nitrobenzotrifluor · 4-Fluoro-3-nitrobenzofluoride · 4-Fluoro-3-Nitrobenzotrifluori · 3-nitro-4-fluorotrifluorotoluol
Identifiers & Physical Properties
| CAS No. | 367-86-2 |
|---|---|
| Molecular formula | C7H3F4NO2 |
| Average molar mass | 209.1 g/mol |
| Monoisotopic mass | 209.00999122 g/mol |
| SMILES | O=[N+]([O-])c1cc(C(F)(F)F)ccc1F |
| InChIKey | HLDFCCHSOZWKAA-UHFFFAOYSA-N |
| PubChem CID | 67778 |
| EC No. | 206-702-5 |
| DTXSID | DTXSID5073169 |
Chemical & Physical Properties
| XLogP | 2.2 |
|---|---|
| Topological polar surface area | 45.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 0 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 225 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Boiling point | 92 °C15 mm Hg(lit.) |
| Density | 1.494 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.462(lit.) |
| Flash point | 92 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform (Sparingly), Methanol (Sparingly)Insoluble in water. |
| Physical state | Liquid |
| Color | deep greenish-yellow |
| BRN | 1880508 |
| InChI | 1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H |
| InChIKey | HLDFCCHSOZWKAA-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cc(ccc1F)C(F)(F)F |
| CAS DataBase Reference | 367-86-2(CAS DataBase Reference) |
| FDA UNII | SFN4U7RYL9 |
| NIST Chemistry Reference | 4-Fluoro-3-nitrobenzotrifluoride(367-86-2) |
| EPA Substance Registry System | Benzene, 1-fluoro-2-nitro-4-(trifluoromethyl)- (367-86-2) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02,GHS07 |
| Signal word | Warning |
| GHS hazard statements | H226-H315-H319-H335 |
| GHS precautionary statements | P210-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xi,F |
| Risk statements (R) | 10-36/37/38 |
| Safety statements (S) | 26-24/25-16 |
| UN transport number | UN 1993 3/PG 3 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Flammable/Irritant |
| Hazard class | 6.1Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Packing group | III |
| Customs code | 29049090 |
| Storage class | 3 - Flammable liquids |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH226 (87.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (87.8%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 1993 3/PG 3 |
| Customs code | 29049090 |
| Risk statements (R) | 10-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS02,GHS07 |
| Hazard symbols | Xi,F |
| hazard_note | Flammable/Irritant |
| Safety statements (S) | 26-24/25-16 |
| Hazard class | 6.1Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Storage class | 3 - Flammable liquids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H226-H315-H319-H335 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P210-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
4-Fluoro-3-nitrobenzotrifluoride was used in pre-column derivatization technique for HPLC with UV/VIS spectrophotometric detection of polyamines. It was also used in the synthesis of:2-nitro-4-trifluoromethylphenylhydrazine, derivatization reagent for 1,2-diol compounds and oxo-steroids[3-(2-nitro-4-trifluoromethylphenyl)aminophenyl]dihydroxyborane, derivatization reagent for 1,2-diol compounds and oxo-steroids1-(3-chlorophenyl)-5-trifluoromethyl-3-hydrobenzimidazol-2-one
Uses
4-Fluoro-3-nitrobenzotrifluoride is used in the pre-column derivatization technique for HPLC with UV/VIS spectrophotometric detection of polyamines. It may be used as derivatization reagent for the HPLC determination of polyamines. It was also used in the synthesis of 2-nitro-4-trifluoromethylphenylhydrazine, derivatization reagent for 1,2-diol compounds and oxo-steroids. [3-(2-nitro-4-trifluoromethylphenyl)aminophenyl]dihydroxyborane, derivatization reagent for 1,2-diol compounds and oxo-steroids3 1-(3-chlorophenyl)-5-trifluoromethyl-3-hydrobenzimidazol-2-one