Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,2-비스(4-하이드록시페닐)헥사플루오로프로판
2,2-비스(4-하이드록시페닐)헥사플루오로프로판 · 4,4'-디히드록시디페닐-2,2-헥사플루오로프로판 · 비스페놀AF · BPAF · BISPHENOL AF · HEXAFLUOROBISPHENOL A · 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]diphenol · 2,2-BIS(4-HYDROXYPHENYL)HEXAFLUOROPROPANE
식별자 및 물리적 특성
| CAS No. | 1478-61-1 |
|---|---|
| 분자식 | C15H10F6O2 |
| 평균 분자량 | 336.23 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 2,2-비스(4-하이드록시페닐)헥사플루오로프로판 |
화학 및 물리적 성질
| XLogP | 4.5 |
|---|---|
| 극성 표면적 | 40.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 8 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 23 |
| 형식 전하 | 0 |
| 복잡도 | 352 |
| 물질 분류 | 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 |
| 밀도 | 1.447 gm/cu cm[NTPChemical Information Profile for Bisphenol AF1.3837 (estimate) |
| Color/Form | White to light gray powder |
| 용해도 | Solubility in water: NegligibleDMSO(약간 용해됨), 메탄올(약간 용해됨) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 400 °C[NTPChemical Information Profile for Bisphenol AF400°C |
| Decomposition | When heated to decomposition it emits toxic vapors of fluorine |
| 녹는점 | 159- 162 °C160-163 °C(lit.) |
| Physical Description | Dry PowderOther Solid |
| Collision Cross Section | 165.6 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7037717]230.13 Ų [2M-H]- |
| 증기압 | 0Pa at 20℃ |
| 인화점 | >100°C |
| 저장 조건 | Inert atmosphere,Room Temperature |
| pKa(산도 계수) | 8.74±0.10(Predicted) |
| 물리적 상태 | powder |
| 색상 | 흰색에서 옅은 베이지까지 |
| 용해도 | 물에 불용성. |
| BRN | 1891568 |
| 헨리 상수 | 1.7×104 mol/(m3Pa) at 25℃, HSDB (2015) |
| 주요 응용 | 청소용품화장품음식 및 음료개인 위생 관리 |
| 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(분배 계수) | 2.79 at 20℃ |
| EPA | Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- (1478-61-1) |
화학적 성질
white to off-white powder
안전 및 규제
| GHS 분류 | 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) |
|---|---|
| 규제 정보 | 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 |
| 처리 방법 | 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. |
| 상호 작용 | 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 |
용도
용도
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.