Basic information
- CAS
828-27-3- Standard SMILES
Oc1ccc(OC(F)(F)F)cc1- InChIKey
WDRJNKMAZMEYOF-UHFFFAOYSA-N- Molecular formula
- C7H5F3O2
- Average molar mass
- 178.11 g/mol
- Monoisotopic mass
- 178.02416406
Names & identifiers
- Preferred name
- p-(Trifluoromethoxy)phenol
- IUPAC
- 4-(trifluoromethoxy)phenol
- English name
- p-Trifluoromethoxy phenol
- Molecular formula
- C7H5F3O2
- Molecular weight
- 178.11
Names & synonyms
4-(Trifluoromethoxy)phenol828-27-3p-(Trifluoromethoxy)phenolEINECS 212-583-0DTXSID60232002RefChem:857960DTXCID20154493212-583-0p-Trifluoromethoxy phenol4-TrifluoromethoxyphenolPhenol, 4-(trifluoromethoxy)-MFCD00040988
Show more names
TFMOPOuoromethoxy)phenoLTIMTEC-BB SBB006554p-Trifluoromethoxy p4-trifluoroMethoxylphenolp-(Triflourmethoxy)phenolPHENOL,4-(TRIFLUOROMETHOXY)4-(TrifluorMethoxy)benzolol
4-trifluoromethoxy-phenolCHEMBL2326881p-trifluoromethoxyphenol4-trifluoromethoxy phenol4-Hydroxyphenyl Trifluoromethyl Ether4-trifluoro methoxyphenol4-(trifluoromethoxy)-phenol4-(trifluoromethyloxy)-phenol
Database identifiers
- CAS
828-27-3- PubChem CID
- 70015
- DTXSID
DTXSID60232002- ChEMBL
CHEMBL2326881- EC Number
- 212-583-0
- Nikkaji
- J195.090H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 17 · 17-18°C
- Boiling point
- 92 °C25 · 92 °C25 mm Hg(lit.)
- Density
- 1.375 g/mL · 1.375 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.447(lit.)
- Flash point
- 187 °F · 187 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform, Methanol
- form
- Liquid
- pka
- 9.3 · 9.30±0.13(Predicted)
- Specific Gravity
- 1.375 · 1.375
- color
- Clear brown
- BRN
- 1945934 · 1945934
- InChI
- 1S/C7H5F3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
- InChIKey
- NWVVVBRKAWDGAB-UHFFFAOYSA-N
- SMILES
- Oc1ccc(OC(F)(F)F)cc1
- CAS DataBase Reference
- 828 · 828-27-3(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · Phenol, 4-(trifluoromethoxy)-(828-27-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H314-H412
- Precautionary statements
- 270 · P270-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-27-36/37/39
- RIDADR
- 2927 · 2927
- WGK Germany
- 2 · 2
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29095090 · 29095090
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1B
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 41.6% (37 of 89) of reports.
Danger
H301 (10.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (10.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- ridadr
- 2927
- hs_code
- 29095090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-27-36/37/39
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- Hazard statements
- H301-H314-H412
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P270-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
Uses4-(Trifluoromethoxy)phenol is used as a reactant in the preparation of 1-aryloxyethyl piperazine derivatives as Kv1.5 potassium channel inhibitors.
Uses4-(Trifluoromethoxy)phenol is used as a reactant in the preparation of 1-aryloxyethyl piperazine derivatives as Kv1.5 potassium channel inhibitors.
Uses4-(Trifluoromethoxy)phenol was employed in the catalytic enantioselective synthesis of esters.
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
178 records
Compound notes
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