3D Mol Similar

Hexafluorobisphenol A

: Iupac Name：4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol; CAS No.: 1478-61-1; Molecular Weight：336.233; Modify Date.: 2022-11-05 06:24; Introduction: 4,4'-(hexafluoroisopropylidene)diphenol mainly is used for fluorine rubber vulcanization accelerator FF34 with fluorine rubber, vulcanized permanent deformation resistance, tensile strength is high; but also can be used as pharmaceutical intermediates. View more+

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1. Names and Identifiers

: 1.1 Name; Hexafluorobisphenol A; 1.2 Synonyms; 2,2-Bis(4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropane 2,2-BIS(4-HYDROXYPHENYL)HEXAFLUOROPROPANE 2,2-Bis(4-hydroxyphenyl)perfluoropropane 2,2-BIS(PARA-HYDROXYPHENYL)PERFLUOROPROPANE 2,2-Bis-(p-hydroxyphenyl)-hexafluoropropane 4,4'-(1,1,1,3,3,3-Hexafluoro-2,2-propanediyl)diphenol 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol 4,4'-(2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene)bisphenol 4,4'-(2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene)diphenol 4,4'-(hexafluoroisopropylidene)diphenol 4,4'-(HEXAFLUOROISOPROPYLIDENE)DIPHEOL 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]diphenol 4,4″-(hexafluoroisopropylidene)diphenol biphenolaf BIS-AF Bisphenol A Hexafluoride Bisphenol AF BISPHENOL AF-M BPAF DAIKIN YZ0001 EINECS 216-036-7 hexafluorobisphenol HexafluorophenolA MFCD00000439 Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- TIMTEC-BB SBB001375; View all

1.3 CAS No.: 1478-61-1

1.4 CID: 73864

1.5 EINECS(EC#): 216-036-7

1.6 Molecular Formula: C15H10F6O2 (isomer)

1.7 Inchi: InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H

1.8 InChIkey: ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O

1.10 Isomers Smiles: C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O

2. Properties

2.1 Density: 1.447

2.1 Melting point: 159-164℃

2.1 Boiling point: 344.1 °C at 760 mmHg

2.1 Refractive index: 1.473

2.1 Flash Point: 161.9 °C

2.1 Precise Quality: 336.05800

2.1 PSA: 40.46000

2.1 logP: 4.50850

2.1 Appearance: White to off-white powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to off-white powder

2.4 Color/Form: White to light gray powder

2.5 Decomposition: When heated to decomposition it emits toxic vapors of fluorine;

2.6 Physical: DryPowder

2.7 pKa: 8.74±0.10(Predicted)

2.8 Water Solubility: Solubility in water;: Negligible

2.9 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.10 StorageTemp: Inert atmosphere,Room Temperature

3. Use and Manufacturing

3.1 Definition: ChEBI: An organofluorine compound that is bisphenol A with its methyl hydrogens replaced by fluorines.

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 187 companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 35 of 187 companies. For more detailed information, please visit ECHA C&L website

Of the 15 notification(s) provided by 152 of 187 companies with hazard statement code(s):

H315 (97.37%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (98.68%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (28.29%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H400 (73.03%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (74.34%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501; View all

3.3 Methods of Manufacturing: Produced from hexafluoropropanone;-2 and phenol; as the starting materials. In general, fluorinated bisphenols can be made from the reaction of a phenol; and a fluorinated precursor consisting of a fluorinated aldehyde or a fluorinated ketone in the presence of an organic sulfonic acid catalyst.

3.4 Usage: fluororubber crosslinking agent

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 2

4.1 RTECS: SN2780000

4.1 Safety: Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits toxic vapors of F⁻.
Hazard Codes: Xi
Risk Statements: 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36-37/39
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37/39: Wear suitable gloves and eye/face protection
WGK Germany: 2
RTECS: SN2780000
Hazard Note: Corrosive

4.2 Specification: Hexafluorobisphenol A , its cas register number is 1478-61-1. It also can be called Bisphenol AF ; Hexafluoroisopropylidenebis(4-hydroxybenzene) ; and 4,4'-(Hexafluoroisopropylidene)diphenol . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately. Notes to physician: Treat supportively and symptomatically.
In addition, Hexafluorobisphenol A (CAS NO.1478-61-1) could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: Carbon monoxide, carbon dioxide, hydrogen fluoride gas.; View all

4.3 Toxicity

1.		mnt-ham-lng 50 µmol/L		MUREAV Mutation Research. 390 (1997),21.
2.		orl-rat LD50:3400 mg/kg		NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0555704 .

View all

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : 90 MHz in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

1478-61-1Total: 2 Synthesis Route

684-16-2

108-95-2 256 Suppliers

1478-61-1 138 Suppliers

Literatures:
Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), , # 4 p. 647 - 653 Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, , # 4 p. 686 - 692
Yield: null

24427-67-6

108-95-2 256 Suppliers

1478-61-1 138 Suppliers

Literatures:
Hayasaka, Tatsuya; Katsuhara, Yutaka; Kume, Takashi; Yamazaki, Takashi Tetrahedron, 2011 , vol. 67, # 12 p. 2215 - 2219
Yield: ~81%

8. Precursor and Product

precursor:

24427-67-6

108-95-2

product :

88964-95-8

189039-61-0

61778-79-8

9. Other Information

9.0 Usage: 4,4'-(Hexafluoroisopropylidene)diphenol is used to cross-link and cure fluoroelastomers. is also used as a monomer in the synthesis of specialty polymers. Polymers containing Bisphenol AF are useful in high temperature composites, in electronic materials and other specialty applications.

9.1 Uses: Hexafluorobisphenol A acts as an endocrine-disrupting chemical (EDC), activating estrogen through the estrogen receptor ERα. It is a full agonist for the estrogen receptor.

9.2 Uses: Hexafluorobisphenol A mainly is used for fluorine rubber vulcanization accelerator FF34 with fluorine rubber, vulcanized permanent deformation resistance, tensile strength is high; but also can be used as pharmaceutical intermediates.

9.3 BRN: 1891568

9.4 Chemical Properties: white to off-white powder

9.5 Uses: fluororubber crosslinking agent

9.6 Uses: 2,2-Bis-(4-hydroxyphenyl)hexafluoropropane acts as an endocrine-disrupting chemical (EDC), activating estrogen through the estrogen receptor ERα. It is a full agonist for the estrogen receptor.

9.7 Uses: 4,4'-(hexafluoroisopropylidene)diphenol mainly is used for fluorine rubber vulcanization accelerator FF34 with fluorine rubber, vulcanized permanent deformation resistance, tensile strength is high; but also can be used as pharmaceutical intermediates.

9.8 Definition: ChEBI: An organofluorine compound that is bisphenol A with its methyl hydrogens replaced by fluorines.

9.9 Hazard: Moderately toxic by ingestion.

10. Computational chemical data

Molecular Weight: 336.233g/mol
Molecular Formula: C₁₅H₁₀F₆O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 336.05849853
Monoisotopic Mass: 336.05849853
Complexity: 352
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 40.5
Heavy Atom Count: 23
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwMcAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADgSAmBAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==