2-(4-{9-[4-(2-hydroxyethoxy)phenyl]-9H-fluoren-9-yl}phenoxy)ethan-1-ol

• ChemBase ID: 147982
• Molecular Formular: C29H26O4
• Molecular Mass: 438.51434
• Monoisotopic Mass: 438.18310931
• SMILES: c1ccc2c(c1)c1ccccc1C2(c1ccc(cc1)OCCO)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)C1(c2ccc(cc2)OCCO)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H26O4/c30-17-19-32-23-13-9-21(10-14-23)29(22-11-15-24(16-12-22)33-20-18-31)27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-16,30-31H,17-20H2
• InChIKey: NQXNYVAALXGLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{9-[4-(2-hydroxyethoxy)phenyl]-9H-fluoren-9-yl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl}phenoxy)ethanol
• Synonyms: 4,4′-(9-Fluorenylidene)bis(2-phenoxyethanol); 4,4′-(9-亚芴基)二(2-苯氧乙醇)

Database IDs

• CAS Number: 117344-32-8
• MDL Number: MFCD00216628
• PubChem SID: 24867408; 162242162
• PubChem CID: 3764404

CALCULATED PROPERTIES

• Acid pKa: 14.801143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.898147
• LogD (pH = 7.4): 4.898147
• Log P: 4.898147
• Molar Refractivity: 129.5981 cm^3
• Polarizability: 51.491867 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• Safety Statements: 26-36
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C29H26O4

DETAILS

Sigma Aldrich - 437921

Packaging
25 g in poly bottle