4-[9-(4-hydroxyphenyl)-9H-fluoren-9-yl]phenol

• ChemBase ID: 45253
• Molecular Formular: C25H18O2
• Molecular Mass: 350.40922
• Monoisotopic Mass: 350.13067982
• SMILES: c12c3c(C(c1cccc2)(c1ccc(cc1)O)c1ccc(cc1)O)cccc3
• Canonical SMILES: Oc1ccc(cc1)C1(c2ccc(cc2)O)c2ccccc2c2c1cccc2
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[9-(4-hydroxyphenyl)-9H-fluoren-9-yl]phenol
• IUPAC Traditional name: 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol
• Synonyms: 4,4'-(9H-Fluorene-9,9-diyl)diphenol; 9,9-Bis(4-hydroxyphenyl)fluorene; 9,9-Bis(4-hydroxyphenyl)fluorene; 4,4′-(9-Fluorenylidene)diphenol; PAT; U - Patulin solution; 9,9-二(4-羟苯基)芴; 双酚芴; 4-羟基-4H-呋[3,2-c]吡喃-2(6H)-酮; 棒曲霉素 溶液

Database IDs

• CAS Number: 149-29-1; 3236-71-3
• EC Number: 406-950-6
• MDL Number: MFCD00191392
• Beilstein Number: 2060986
• PubChem SID: 24864857; 24870562; 162050016
• PubChem CID: 76716

CALCULATED PROPERTIES

• Acid pKa: 9.572668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.9865265
• LogD (pH = 7.4): 5.983667
• Log P: 5.9865627
• Molar Refractivity: 108.0489 cm^3
• Polarizability: 42.82166 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224-226 °C(lit.); 227°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/38-50/53
• Safety Statements: 26-37-60-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥97.0% (HPLC); 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C25H18O2

DETAILS

Sigma Aldrich - 399981

Packaging
25 g in poly bottle
Application
Used in the synthesis of novel poly(arylene ethers).1