Basic information
- CAS
527-21-9- Standard SMILES
O=C1C(F)=C(F)C(=O)C(F)=C1F- InChIKey
JKLYZOGJWVAIQS-UHFFFAOYSA-N- Molecular formula
- C6F4O2
- Average molar mass
- 180.06 g/mol
- Monoisotopic mass
- 179.98344189
Overview
structure
Names & identifiers
- Preferred name
- Fluoranil
- IUPAC
- 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione
- English name
- TETRAFLUORO-1,4-BENZOQUINONE
- Molecular formula
- C6F4O2
- Molecular weight
- 180.06
Names & synonyms
527-21-9Fluoranil2,3,5,6-Tetrafluoro-1,4-benzoquinoneDTXSID20200661RefChem:140869DTXCID50123152208-411-9Tetrafluoro-1,4-benzoquinoneTetrafluoroquinonep-FluoranilTetrafluoro-p-benzoquinone2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione
Show more names
p-Fluoranil,95%tetrafluoroparabenzeneTetrafluorobenzoquinone
FluoroanilTetrafluoro-p-quinoneMFCD00001592NSC 264881p-Benzoquinone, 2,3,5,6-tetrafluoro-2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrafluoro-EINECS 208-411-92,3,5,6-Tetrafluoro-p-benzoquinone
Database identifiers
- CAS
527-21-9- PubChem CID
- 68239
- DTXSID
DTXSID20200661- EC Number
- 208-411-9
- Nikkaji
- J22.269K
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 277
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Physicochemical properties
- Melting point
- 183 · 183-186 °C (subl.) (lit.)
- Boiling point
- 133.1 · 133.1±40.0 °C(Predicted)
- Density
- 1.6138 · 1.6138 (estimate)
- storage temp.
- Store at room temperature
- form
- powder to crystal
- color
- Light yellow to Brown
- BRN
- 1875039 · 1875039
- Stability
- Stable. Non-flammable. Incompatible with strong oxidizing agents, alkali metals, strong reducing agents.
- InChI
- 1S/C6F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
- InChIKey
- JKLYZOGJWVAIQS-UHFFFAOYSA-N
- SMILES
- FC1=C(F)C(=O)C(F)=C(F)C1=O
- CAS DataBase Reference
- 527 · 527-21-9(CAS DataBase Reference)
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
CSL Reaction Information
CSL00130
TETRAFLUORO-1,4-BENZOQUINONE + TRIMETHYLALUMINUM
Chemical & Engineering News (20 May 1996) Vol. 74, No. 21, pp. 4. Aluminum compounds with perfluorophenol substituents have been identified as potentially explosive [Organometallics, 10, 1917 (1991)]. I wish to communicate my experience as well as that of my colleagues. Adding 1,4-tetrafluorodihydroquinone (1 mol equivalent) in toluene to a toluene solution of trimethyl aluminum (1.1 mol equivalents) resulted in a gel-like reaction mixture. Filtration and drying gave a white solid that was isolated in a nitrogen-filled glove box. A 50-mg sample of this solid detonated violently when pressed gently between a stainless-steel spatula and a glass surface. Fortunately, no one was hurt in this incident. Tris(pentafluorophenyl)aluminum etherate has been reported to be explosive when heated [Naturforschg., 20b, 5 (1965)]. Clearly, extreme caution should be used when handling compounds of aluminum with fluorinated ligands.
Explosive
Aluminum complexes with fluorinated ligands
Not Available
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
Chemistry & industry
Applications
UsesTetrafluoro-1,4-benzoquinone (fluoranil) can be used to prepare: Symmetrical or unsymmetrical ethers by coupling of two alcohols via the oxidation-reduction condensation reaction. Azocino[4,3-b]indole scaffold, which is used as an inetermediate to prepare (±)-dasycarpidone. Chiral and racemic charge-transfer (CT) complexes with binaphthol.
Suppliers62 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
常州新氟化学有限公司0519-85528066; 13275212658 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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