4,4'-[2,2,2-Trifluor-1-(trifluormethyl)ethyliden]diphenol

BPAF · BISPHENOL AF · HEXAFLUOROBISPHENOL A · 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]diphenol · 2,2-BIS(4-HYDROXYPHENYL)HEXAFLUOROPROPANE · 4,4'-(HEXAFLUOROISOPROPYLIDENE)DIPHENOL · 4,4'-(Perfluoropropane-2,2-diyl)diphenol · BIS-AF

https://huagongshe.com/de/chemical/73864

Molekülstruktur von 4,4'-[2,2,2-Trifluor-1-(trifluormethyl)ethyliden]diphenol

Identifikatoren & physikalische Daten

CAS No.	1478-61-1
Summenformel	C15H10F6O2
Durchschnittliche Molmasse	336,23 g/mol
Monoisotopische Masse	336,05849888 g/mol
SMILES	Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIKey	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
PubChem CID	73864
ChEMBL	CHEMBL1900054
ChEBI	CHEBI:72754
EC No.	216-036-7
DTXSID	DTXSID7037717
Lokaler Name	4,4'-[2,2,2-Trifluor-1-(trifluormethyl)ethyliden]diphenol

Chemische & physikalische Eigenschaften

XLogP	4,5
Polarare Oberfläche (TPSA)	40,5
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	8
Frei drehbare Bindungen	2
Schwere Atome	23
Formalladung	0
Komplexität	352
Stoffklassen	Bisphenol
PFAS	PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008PFAS -> Identified in migrating and extractable food contact chemical dataPFAS -> Intentionally added food contact chemicalsPFAS -> Other/unspecifiedPFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
Dichte	1.447 gm/cu cm[NTPChemical Information Profile for Bisphenol AF1.3837 (estimate)
Color/Form	White to light gray powder
Löslichkeit	Solubility in water: NegligibleDMSO (Slightly), Methanol (Slightly)Insoluble in water.
Endocrine Disruptors	Potential endocrine disrupting compound
Siedepunkt	400 °C[NTPChemical Information Profile for Bisphenol AF400°C
Decomposition	When heated to decomposition it emits toxic vapors of fluorine
Schmelzpunkt	159- 162 °C160-163 °C(lit.)
Physical Description	Dry PowderOther Solid
Collision Cross Section	165.6 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7037717]230.13 Å² [2M-H]-
Dampfdruck	0Pa at 20℃
Flammpunkt	>100°C
Lagerbedingungen	Inert atmosphere,Room Temperature
pKa (Säurekonstante)	8.74±0.10(Predicted)
Aggregatzustand	powder
Farbe	White to Pale Beige
BRN	1891568
Henry-Konstante	1.7×104 mol/(m3Pa) at 25℃, HSDB (2015)
Hauptanwendungen	cleaning productscosmeticsfood and beveragespersonal care
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
InChIKey	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
SMILES	Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F
LogP (Verteilungskoeffizient)	2.79 at 20℃
CAS Datenbank	1478-61-1(CAS DataBase Reference)
EPA chemische Informationen	Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- (1478-61-1)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH360F: May damage fertility [Danger Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)H315 (56%): Causes skin irritation [Warning Skin corrosion/irritation]P203, P260, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Regulatorische Informationen	Chemical: Phenol, 4,4â²-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-Hazard Traits - Endocrine ToxicityReproductive ToxicityPhenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 16-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/23236Substance: 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]diphenol (Bisphenol AF)Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Skin Irrit. 2 (56%)Serious eye damage/eye irritation - Category 1Repr. 1B
Entsorgungsverfahren	SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal and plant lifeand conformance with environmental and public health regulations.
Wechselwirkungen	Exposure to xenoestrogens occurs against a backdrop to physiological levels of endogenous estrogens. Endogenous estrogen levels vary from low levels in early childhood to high levels during pregnancy and in young women. However, few studies have addressed how xenoestrogens interact with endogenous estrogens. The current study was designed to characterize the individual dose-response curves of estradiol-17beta (E(2)), bisphenol A (BPA), tetrabromo-bisphenol A (TBBPA), and bisphenol AF (BPAF, 4,4'-hexafluoroisopropylidene diphenol) on estrogen-dependent luciferase expression in T47D-KBluc cells and to determine how binary (8 x 8 factorial) and ternary (4 x 4 x 4 factorial) mixtures of an endogenous estrogen (E(2)) interact with BPA and/or BPAF. Log EC(50) and hillslope values with SEs, respectively, for individual compounds were as follows: E(2), -12.10M +/- 0.06071, 0.7702 +/- 0.1739

Anwendungen & Verwendung

Verwenden

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.