Basic information
- CAS
461-82-5- Standard SMILES
Nc1ccc(OC(F)(F)F)cc1- InChIKey
XUJFOSLZQITUOI-UHFFFAOYSA-N- Molecular formula
- C7H6F3NO
- Average molar mass
- 177.12 g/mol
- Monoisotopic mass
- 177.04014847
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-(Trifluoromethoxy)aniline
- IUPAC
- 4-(trifluoromethoxy)aniline
- English name
- 4-(Trifluoromethoxy)aniline
- Molecular formula
- C7H6F3NO
- Molecular weight
- 177.12
Names & synonyms
4-(Trifluoromethoxy)aniline461-82-54-trifluoromethoxyanilineP40L42CVF6DTXSID701967224-TFMeARefChem:100561DTXCID10119213207-317-5Benzenamine, 4-(trifluoromethoxy)-p-Trifluoromethoxyaniline4-trifluoromethoxy-phenylamine
Show more names
TrifluoromethoxyanilineRiluzole Related CoMpound AAKOS B0160004-(TrifluoroMeRiluzole USP RC ATIMTEC-BB SBB001667Riluzole Impurity 104-Trifluoroethoxyaniline
MFCD000413144-trifluoromethoxyphenylaminep-aminotrifluoromethoxybenzenep-Aminophenyl trifluoromethyl ether4-(trifluoromethoxy)phenylamine4-(trifluoromethoxy)benzenamineUNII-P40L42CVF6EINECS 207-317-5
Database identifiers
- CAS
461-82-5- PubChem CID
- 600848
- DTXSID
DTXSID70196722- UNII
- P40L42CVF6
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 73 · 73-75 °C10 mm Hg(lit.)
- Density
- 1.32 g/mL · 1.32 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.463(lit.)
- Flash point
- 177 °F · 177 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 3.75 · 3.75±0.10(Predicted)
- form
- Liquid
- color
- Clear colorless to yellow
- Specific Gravity
- 1.31 · 1.310
- BRN
- 2090209 · 2090209
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Commission Regulation No 844/2012
Status: Active Update: 25-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11758
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- ridadr
- UN 2941 6.1/PG 3
- hs_code
- 29222900
- risk_code
- 24/25-33-38-41-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS08
- hazard_code
- T,Xi,Xn
- hazard_note
- Toxic
- safety_code
- 26-36/37/39-45-36
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Chemistry & industry
Applications
Uses4-(Trifluoromethoxy)aniline was used in the synthesis of:side-group liquid-crystalline polymethacrylates with fluorine-containing mesogensderivatives of 3-(quinolin-3-yl)acrylatesseries of novel Shiff bases, via condensation with pyridinecarboxaldehydes in the presence of molecular sieves
Uses4-(Trifluoromethoxy)aniline is used in the synthesis of anticancer agents and antitumor medicaments. Also, its an intermediate in the production of labelled Riluzole, a neuroprotective agent. Modulates glutamatergic transmission. A glutamate release inhibitor. An anticonvulsant.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
277 records
Compound notes
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