4-Fluoro-3-nitrobenzotrifluoride
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Basic information
- CAS
367-86-2- Standard SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1F- InChIKey
HLDFCCHSOZWKAA-UHFFFAOYSA-N- Molecular formula
- C7H3F4NO2
- Average molar mass
- 209.1 g/mol
- Monoisotopic mass
- 209.00999122
Names & identifiers
- Preferred name
- 4-Fluoro-3-nitrobenzotrifluoride
- IUPAC
- 1-fluoro-2-nitro-4-(trifluoromethyl)benzene
- English name
- 4-Fluoro-3-nitrobenzotrifluoride
- Molecular formula
- C7H3F4NO2
- Molecular weight
- 209.1
Names & synonyms
4-Fluoro-3-nitrobenzotrifluoride367-86-2Benzene, 1-fluoro-2-nitro-4-(trifluoromethyl)-3-Nitro-alpha,alpha,alpha,4-tetrafluorotolueneSFN4U7RYL9NSC-10303DTXSID5073169RefChem:1070672DTXCID6039219206-702-51-Fluoro-2-nitro-4-(trifluoromethyl)benzene3-nitro-4-fluorobenzotrifluoride
Show more names
FNBTTIMTEC-BB SBB0099024-Fluoro-3-nitrobenzFluoro-3-nitrobenzotrifluor4-Fluoro-3-nitrobenzofluoride4-Fluoro-3-Nitrobenzotrifluori3-nitro-4-fluorotrifluorotoluol4-fluoro-3-nitrbenzotrifluoride
MFCD00007059EINECS 206-702-5SCHEMBL59613-Nitro-4-fluoro benzotrifluoride2-fluoro-5-trifluoromethyl nitrobenzene2-nitro-4-trifluoromethylfluoro-benzene4-Fluoro-3-nitrobenzotrifluoride, 99%D70871
Database identifiers
- CAS
367-86-2- PubChem CID
- 67778
- DTXSID
DTXSID5073169- UNII
- SFN4U7RYL9
- EC Number
- 206-702-5
- Nikkaji
- J193.882G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Boiling point
- 92 °C15 · 92 °C15 mm Hg(lit.)
- Density
- 1.494 g/mL · 1.494 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.462(lit.)
- Flash point
- 92 °F · 92 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Sparingly)
- form
- Liquid
- color
- deep greenish-yellow
- Water Solubility
- Insoluble in water.
- BRN
- 1880508 · 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (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 information
Hazard Classes and CategoriesFlam. Liq. 3 (87.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29049090
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F
- hazard_note
- Flammable/Irritant
- safety_code
- 26-24/25-16
- hazard_class
- 6.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses4-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
Uses4-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
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
504 records
Compound notes
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