Grundinformationen
- Standard-SMILES
Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1- InChIKey
YWFPGFJLYRKYJZ-UHFFFAOYSA-N- Summenformel
- C25H18O2
- Durchschnittliche Molmasse
- 350,4 g/mol
- Monoisotopische Masse
- 350,13067982
Überblick
9,9-bis(4-hydroxyphenyl)fluorene is a member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups. It has a role as an anti-estrogen. It is a member of fluorenes and a polyphenol.
Namen und Bezeichner
- Bevorzugter Name
- 9,9-Bis(4-hydroxyphenyl)fluorene
- IUPAC
- 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol
- Englischer Name
- 9,9-Bis(4-hydroxyphenyl)fluorene
- Summenformel
- C25H18O2
- Molmasse
- 350.41
Namen und Synonyme
3236-71-39,9-Bis(4-hydroxyphenyl)fluoreneFluorene-9-bisphenolPhenol, 4,4'-(9H-fluoren-9-ylidene)bis-Bisphenol fluorenone4-[9-(4-hydroxyphenyl)-9H-fluoren-9-yl]phenol9,9'-Bis(4-hydroxyphenyl)fluoreneCHEBI:1368559,9-Bis(p-hydroxyphenyl)fluoreneEC 406-950-64,4'-(9h-fluoren-9-ylidene)bisphenol9,9-bis[4-hydroxyphenyl]fluorene
Weitere Namen anzeigen
BPFBPFLBISPHENOLFLUORENEfluorene-9-bispheno9,9-Bis(4-hydroxyphenyl)fluorene (purified by sublimation)BisP-FL4,4'-(9H-FL
4-(9-(4-hydroxyphenyl)-9H-fluoren-9-yl)phenolRefChem:548975406-950-6624-416-24,4'-(9H-fluorene-9,9-diyl)diphenol4,4'-(9-Fluorenylidene)diphenol4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenolbisphenol FL
Datenbank-Bezeichner
- CAS
3236-71-3- PubChem CID
- 76716
- DTXSID
DTXSID5037731- ChEMBL
CHEMBL434829- ChEBI
CHEBI:136855- UNII
- Q3VX5H3K3X
- EC Number
- 406-950-6、624-416-2
- Nikkaji
- J111.264C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 454
Experimentelle und physikochemische Eigenschaften
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section194.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5037731]
Physikochemische Eigenschaften
- Schmelzpunkt
- 224 · 224-226 °C (lit.)
- Siedepunkt
- 526.4 · 526.4±50.0 °C(Predicted)
- Dichte
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Wasserlöslichkeit
- Insoluble in water
- pka
- 9.58 · 9.58±0.30(Predicted)
- Aggregatzustand
- solid
- Farbe
- White to Almost white
- BRN
- 2060986 · 2060986
- Henry's Law Constant
- 8.4 · 8.4×108 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C25H18O2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26-27H
- InChIKey
- YWFPGFJLYRKYJZ-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(O)C=C2)(C2=CC=C(O)C=C2)C2=C(C=CC=C2)C2=C1C=CC=C2
- CAS Datenbank
- 3236 · 3236-71-3(CAS DataBase Reference)
- EPA chemische Informationen
- 4 · Phenol, 4,4'-(9H-fluoren-9-ylidene)bis- (3236-71-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315: Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/14010
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Eye irritation - category 2
Skin Irrit. 2
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- hs_code
- 38220000
- risk_code
- 36/38-50/53-36/37/38
- hazard_code
- Xi,N
- safety_code
- 26-37-60-61-37/39
- hazard_class
- IRRITANT
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationPhenol, 4,4'-(9H-fluoren-9-ylidene)bis-: ACTIVE
Anwendungen
Verwenden9,9-Bis (4-Hydroxyphenyl) Fluorene is used in the production of polyarylene ethers and extensively used in the study of polymer electrolyte membranes with the potential for fuel cell application.
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