Basic information
- CAS
3236-71-3- Standard SMILES
Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1- InChIKey
YWFPGFJLYRKYJZ-UHFFFAOYSA-N- Molecular formula
- C25H18O2
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.13067982
Overview
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is a member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups.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.
Names & identifiers
- Preferred name
- 9,9-Bis(4-hydroxyphenyl)fluorene
- IUPAC
- 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol
- English name
- 9,9-Bis(4-hydroxyphenyl)fluorene
- Molecular formula
- C25H18O2
- Molecular weight
- 350.41
Names & synonyms
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
Show more names
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
Database identifiers
- 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
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 454
Experimental & physicochemical properties
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]
Physicochemical properties
- Melting point
- 224 · 224-226 °C (lit.)
- Boiling point
- 526.4 · 526.4±50.0 °C(Predicted)
- Density
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water
- pka
- 9.58 · 9.58±0.30(Predicted)
- form
- solid
- color
- 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 DataBase Reference
- 3236 · 3236-71-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 4 · Phenol, 4,4'-(9H-fluoren-9-ylidene)bis- (3236-71-3)
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H410
- Precautionary statements
- 264 · P264-P273-P280-P302+P352-P305+P351+P338-P332+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,N
- Risk Statements
- 36 · 36/38-50/53-36/37/38
- Safety Statements
- 26 · 26-37-60-61-37/39
- RIDADR
- 3077 · UN 3077 9/PG 3
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- PackingGroup
- III
- HS Code
- 38220000 · 38220000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2
- REACH Registrations
- Inactive
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
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)
Hazard information
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
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- hs_code
- 38220000
- risk_code
- 36/38-50/53-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
- safety_code
- 26-37-60-61-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H315-H319-H410
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Inactive
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P273-P280-P302+P352-P305+P351+P338-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 4,4'-(9H-fluoren-9-ylidene)bis-: ACTIVE
Applications
UsesIt can be used the intermediate of organic synthesis.
Uses9,9-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.
Uses4,4'-(9-fluorenylidene)diphenol be used for the synthesis of novel poly (arylene ether).
UsesBisphenol FL may be used as an analytical reference standard for the quantification of the analyte in: Human breast milk using gas chromatography-tandem mass spectrometry (GC-MS/MS). Wastewaters and surface water using gas chromatography-mass spectrometry (GC-MS).
General DescriptionBisphenol FL (BPFL) is a fluorinated derivative of bisphenol (BP), a wide group of chemicals with similar structures, recognized as environmental pollutants. Bisphenol A (BPA), and its structural analogs are widely used as plasticizers and monomers for synthetic materials, industrial and consumer products including fluorine rubber, food container linings, canned food, thermal receipts, etc.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: 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.
Related reactions
20 records
Compound notes
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